[6] | 1 | module m_cmlw |
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| 2 | |
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| 3 | use flib_wxml |
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| 4 | use m_stmw |
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| 5 | |
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| 6 | private |
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| 7 | |
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| 8 | integer, private, parameter :: sp = selected_real_kind(6,30) |
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| 9 | integer, private, parameter :: dp = selected_real_kind(14,100) |
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| 10 | |
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| 11 | |
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| 12 | ! CMLUnits |
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| 13 | character(len=40), parameter :: U_ANGSTR = 'units:angstrom' |
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| 14 | character(len=40), parameter :: U_PMETER = 'units:pm' |
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| 15 | character(len=40), parameter :: U_DEGREE = 'units:degree' |
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| 16 | character(len=40), parameter :: U_RADIAN = 'units:radian' |
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| 17 | character(len=40), parameter :: U_INVCM = 'units:cm-1' |
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| 18 | character(len=40), parameter :: U_KCALMO = 'units:kcal-mole' |
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| 19 | character(len=40), parameter :: U_EVOLT = 'units:ev' |
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| 20 | character(len=40), parameter :: U_SECOND = 'units:second' |
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| 21 | character(len=40), parameter :: U_VOLT = 'units:volt' |
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| 22 | |
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| 23 | ! CMLCore |
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| 24 | PUBLIC :: cmlAddCoordinates |
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| 25 | PUBLIC :: cmlAddCrystal |
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| 26 | PUBLIC :: cmlAddAngle |
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| 27 | PUBLIC :: cmlAddLength |
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| 28 | PUBLIC :: cmlAddEigenvalue |
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| 29 | PUBLIC :: cmlAddProperty |
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| 30 | PUBLIC :: cmlAddPropertyList |
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| 31 | PUBLIC :: cmlAddMolecule |
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| 32 | PUBLIC :: cmlAddMetadata |
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| 33 | |
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| 34 | ! CMLComp |
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| 35 | PUBLIC :: cmlAddLattice |
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| 36 | PUBLIC :: cmlAddLatticeVector |
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| 37 | PUBLIC :: cmlAddParameter |
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| 38 | |
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| 39 | ! CMLCore |
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| 40 | INTERFACE cmlAddCoordinates |
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| 41 | MODULE PROCEDURE cmlAddCoordinatesSP, cmlAddCoordinatesDP |
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| 42 | END INTERFACE |
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| 43 | |
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| 44 | INTERFACE cmlAddCrystal |
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| 45 | MODULE PROCEDURE cmlAddCrystalSP, cmlAddCrystalDP |
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| 46 | END INTERFACE |
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| 47 | |
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| 48 | INTERFACE cmlAddAngle |
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| 49 | MODULE PROCEDURE cmlAddAngleSP, cmlAddAngleDP |
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| 50 | END INTERFACE |
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| 51 | |
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| 52 | INTERFACE cmlAddLength |
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| 53 | MODULE PROCEDURE cmlAddLengthSP, cmlAddLengthDP |
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| 54 | END INTERFACE |
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| 55 | |
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| 56 | INTERFACE cmlAddEigenvalue |
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| 57 | MODULE PROCEDURE cmlAddEigenvalueSP, cmlAddEigenvalueDP |
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| 58 | END INTERFACE |
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| 59 | |
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| 60 | INTERFACE cmlAddMolecule |
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| 61 | MODULE PROCEDURE cmlAddMoleculeSP, cmlAddMoleculeDP, cmlAddMolecule3SP, & |
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| 62 | cmlAddMolecule3DP |
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| 63 | END INTERFACE |
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| 64 | |
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| 65 | ! CMLComa |
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| 66 | INTERFACE cmlAddLattice |
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| 67 | MODULE PROCEDURE cmlAddLatticeSP, cmlAddLatticeDP |
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| 68 | END INTERFACE |
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| 69 | |
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| 70 | INTERFACE cmlAddLatticeVector |
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| 71 | MODULE PROCEDURE cmlAddLatticeVectorSP, cmlAddLatticeVectorDP |
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| 72 | END INTERFACE |
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| 73 | |
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| 74 | INTERFACE cmlAddProperty |
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| 75 | MODULE PROCEDURE & |
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| 76 | cmlAddPropScalarDP, cmlAddPropScalarSP, cmlAddPropScalarI, & |
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| 77 | cmlAddPropMatrixDP, cmlAddPropMatrixSP, cmlAddPropMatrixI, & |
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| 78 | cmlAddPropArrayDP, cmlAddPropArraySP, cmlAddPropArrayI |
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| 79 | END INTERFACE |
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| 80 | |
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| 81 | INTERFACE cmlAddParameter |
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| 82 | MODULE PROCEDURE & |
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| 83 | cmlAddParameterCH, cmlAddParameterI, & |
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| 84 | cmlAddParameterSP, cmlAddParameterDP, & |
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| 85 | cmlAddParameterLG |
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| 86 | END INTERFACE |
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| 87 | |
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| 88 | |
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| 89 | CONTAINS |
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| 90 | |
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| 91 | ! ================================================= |
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| 92 | ! convenience CML routines |
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| 93 | ! ================================================= |
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| 94 | |
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| 95 | ! ------------------------------------------------- |
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| 96 | ! writes a propertyList start Tag to xml channel |
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| 97 | ! ------------------------------------------------- |
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| 98 | |
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| 99 | SUBROUTINE cmlAddPropertyList(xf, id, title, conv, dictref, ref, role) |
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| 100 | |
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| 101 | implicit none |
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| 102 | type(xmlf_t) :: xf |
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| 103 | character(len=*), intent(in), optional :: id |
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| 104 | character(len=*), intent(in), optional :: title |
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| 105 | character(len=*), intent(in), optional :: conv |
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| 106 | character(len=*), intent(in), optional :: dictref |
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| 107 | character(len=*), intent(in), optional :: ref |
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| 108 | character(len=*), intent(in), optional :: role |
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| 109 | |
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| 110 | call xml_NewElement(xf, 'propertyList') |
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| 111 | if (present(id)) call xml_AddAttribute(xf, 'id', id) |
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| 112 | if (present(title)) call xml_AddAttribute(xf, 'title', title) |
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| 113 | if (present(dictref)) call xml_AddAttribute(xf, 'dictRef', dictref) |
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| 114 | if (present(conv)) call xml_AddAttribute(xf, 'convention', conv) |
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| 115 | if (present(ref)) call xml_AddAttribute(xf, 'ref', ref) |
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| 116 | if (present(role)) call xml_AddAttribute(xf, 'role', role) |
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| 117 | |
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| 118 | END SUBROUTINE cmlAddPropertyList |
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| 119 | |
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| 120 | |
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| 121 | ! ------------------------------------------------- |
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| 122 | ! 1. writes a DP property to xml channel |
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| 123 | ! ------------------------------------------------- |
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| 124 | |
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| 125 | SUBROUTINE cmlAddPropScalarDP(xf, property, id, title, conv, dictref, ref, units, fmt) |
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| 126 | |
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| 127 | implicit none |
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| 128 | type(xmlf_t) :: xf |
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| 129 | real(kind=dp), intent(in) :: property |
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| 130 | character(len=*), intent(in), optional :: id |
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| 131 | character(len=*), intent(in), optional :: title |
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| 132 | character(len=*), intent(in), optional :: dictref |
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| 133 | character(len=*), intent(in), optional :: conv |
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| 134 | character(len=*), intent(in), optional :: ref |
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| 135 | character(len=*), intent(in), optional :: fmt |
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| 136 | character(len=*), intent(in), optional :: units |
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| 137 | |
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| 138 | call xml_NewElement(xf, 'property') |
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| 139 | if (present(id)) call xml_AddAttribute(xf, 'id', id) |
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| 140 | if (present(title)) call xml_AddAttribute(xf, 'title', title) |
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| 141 | if (present(dictref)) call xml_AddAttribute(xf, 'dictRef', dictref) |
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| 142 | if (present(conv)) call xml_AddAttribute(xf, 'convention', conv) |
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| 143 | if (present(ref)) call xml_AddAttribute(xf, 'ref', ref) |
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| 144 | call stmAddScalar(xf=xf, value=property, units=units, fmt=fmt) |
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| 145 | call xml_EndElement(xf, 'property') |
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| 146 | |
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| 147 | END SUBROUTINE cmlAddPropScalarDP |
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| 148 | |
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| 149 | ! ------------------------------------------------- |
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| 150 | ! 2. writes a Scalar SP property to xml channel |
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| 151 | ! ------------------------------------------------- |
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| 152 | |
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| 153 | SUBROUTINE cmlAddPropScalarSP(xf, property, id, title, conv, dictref, ref, units, fmt) |
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| 154 | |
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| 155 | implicit none |
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| 156 | type(xmlf_t) :: xf |
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| 157 | real(kind=sp), intent(in) :: property |
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| 158 | character(len=*), intent(in), optional :: id |
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| 159 | character(len=*), intent(in), optional :: title |
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| 160 | character(len=*), intent(in), optional :: dictref |
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| 161 | character(len=*), intent(in), optional :: conv |
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| 162 | character(len=*), intent(in), optional :: ref |
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| 163 | character(len=*), intent(in), optional :: fmt |
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| 164 | character(len=*), intent(in), optional :: units |
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| 165 | |
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| 166 | call xml_NewElement(xf, 'property') |
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| 167 | if (present(id)) call xml_AddAttribute(xf, 'id', id) |
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| 168 | if (present(title)) call xml_AddAttribute(xf, 'title', title) |
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| 169 | if (present(dictref)) call xml_AddAttribute(xf, 'dictRef', dictref) |
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| 170 | if (present(conv)) call xml_AddAttribute(xf, 'convention', conv) |
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| 171 | if (present(ref)) call xml_AddAttribute(xf, 'ref', ref) |
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| 172 | call stmAddScalar(xf=xf, value=property, units=units, fmt=fmt) |
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| 173 | call xml_EndElement(xf, 'property') |
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| 174 | END SUBROUTINE cmlAddPropScalarSP |
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| 175 | |
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| 176 | ! ------------------------------------------------- |
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| 177 | ! 3. writes a Scalar integer property to xml channel |
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| 178 | ! ------------------------------------------------- |
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| 179 | |
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| 180 | SUBROUTINE cmlAddPropScalarI(xf, property, id, title, conv, dictref, ref, units) |
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| 181 | |
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| 182 | implicit none |
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| 183 | type(xmlf_t) :: xf |
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| 184 | integer, intent(in) :: property |
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| 185 | character(len=*), intent(in), optional :: id |
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| 186 | character(len=*), intent(in), optional :: title |
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| 187 | character(len=*), intent(in), optional :: dictref |
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| 188 | character(len=*), intent(in), optional :: conv |
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| 189 | character(len=*), intent(in), optional :: ref |
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| 190 | character(len=*), intent(in), optional :: units |
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| 191 | |
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| 192 | call xml_NewElement(xf, 'property') |
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| 193 | if (present(id)) call xml_AddAttribute(xf, 'id', id) |
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| 194 | if (present(title)) call xml_AddAttribute(xf, 'title', title) |
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| 195 | if (present(dictref)) call xml_AddAttribute(xf, 'dictRef', dictref) |
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| 196 | if (present(conv)) call xml_AddAttribute(xf, 'convention', conv) |
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| 197 | if (present(ref)) call xml_AddAttribute(xf, 'ref', ref) |
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| 198 | call stmAddScalar(xf=xf, value=property, units=units) |
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| 199 | call xml_EndElement(xf, 'property') |
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| 200 | END SUBROUTINE cmlAddPropScalarI |
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| 201 | |
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| 202 | ! ------------------------------------------------- |
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| 203 | ! 4. writes an Float matrix property to xml channel |
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| 204 | ! ------------------------------------------------- |
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| 205 | |
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| 206 | SUBROUTINE cmlAddPropMatrixDP(xf, property, nrows, ncols, dim, id, title, conv, dictref, ref, units, fmt) |
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| 207 | |
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| 208 | implicit none |
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| 209 | type(xmlf_t) :: xf |
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| 210 | integer, intent(in) :: nrows |
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| 211 | integer, intent(in) :: ncols |
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| 212 | integer, intent(in) :: dim |
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| 213 | real(kind=dp), intent(in) :: property(nrows,ncols) |
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| 214 | character(len=*), intent(in), optional :: id |
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| 215 | character(len=*), intent(in), optional :: title |
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| 216 | character(len=*), intent(in), optional :: dictref |
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| 217 | character(len=*), intent(in), optional :: conv |
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| 218 | character(len=*), intent(in), optional :: ref |
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| 219 | character(len=*), intent(in), optional :: fmt |
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| 220 | character(len=*), intent(in), optional :: units |
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| 221 | |
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| 222 | call xml_NewElement(xf, 'property') |
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| 223 | if (present(id)) call xml_AddAttribute(xf, 'id', id) |
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| 224 | if (present(title)) call xml_AddAttribute(xf, 'title', title) |
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| 225 | if (present(dictref)) call xml_AddAttribute(xf, 'dictRef', dictref) |
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| 226 | if (present(conv)) call xml_AddAttribute(xf, 'convention', conv) |
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| 227 | if (present(ref)) call xml_AddAttribute(xf, 'ref', ref) |
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| 228 | call stmAddMatrix(xf=xf, matrix=property, dim=dim, ncols=ncols, nrows=nrows, units=units, fmt=fmt) |
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| 229 | call xml_EndElement(xf, 'property') |
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| 230 | END SUBROUTINE cmlAddPropMatrixDP |
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| 231 | |
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| 232 | ! ------------------------------------------------- |
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| 233 | ! 5. writes an SP Float matrix property to xml channel |
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| 234 | ! ------------------------------------------------- |
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| 235 | |
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| 236 | SUBROUTINE cmlAddPropMatrixSP(xf, property, nrows, ncols, dim, id, title, conv, dictref, ref, units, fmt) |
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| 237 | |
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| 238 | implicit none |
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| 239 | type(xmlf_t) :: xf |
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| 240 | integer, intent(in) :: nrows |
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| 241 | integer, intent(in) :: ncols |
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| 242 | integer, intent(in) :: dim |
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| 243 | real(kind=sp), intent(in) :: property(nrows,ncols) |
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| 244 | character(len=*), intent(in), optional :: id |
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| 245 | character(len=*), intent(in), optional :: title |
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| 246 | character(len=*), intent(in), optional :: dictref |
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| 247 | character(len=*), intent(in), optional :: conv |
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| 248 | character(len=*), intent(in), optional :: ref |
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| 249 | character(len=*), intent(in), optional :: fmt |
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| 250 | character(len=*), intent(in), optional :: units |
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| 251 | |
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| 252 | call xml_NewElement(xf, 'property') |
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| 253 | if (present(id)) call xml_AddAttribute(xf, 'id', id) |
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| 254 | if (present(title)) call xml_AddAttribute(xf, 'title', title) |
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| 255 | if (present(dictref)) call xml_AddAttribute(xf, 'dictRef', dictref) |
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| 256 | if (present(conv)) call xml_AddAttribute(xf, 'convention', conv) |
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| 257 | if (present(ref)) call xml_AddAttribute(xf, 'ref', ref) |
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| 258 | call stmAddMatrix(xf=xf,matrix=property, dim=dim, ncols=ncols, nrows=nrows, units=units, fmt=fmt) |
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| 259 | call xml_EndElement(xf, 'property') |
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| 260 | END SUBROUTINE cmlAddPropMatrixSP |
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| 261 | |
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| 262 | |
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| 263 | ! ------------------------------------------------- |
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| 264 | ! 6. writes an Integer matrix property to xml channel |
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| 265 | ! ------------------------------------------------- |
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| 266 | |
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| 267 | SUBROUTINE cmlAddPropMatrixI(xf, property, nrows, ncols, dim, id, title, conv, dictref, ref, units, fmt) |
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| 268 | |
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| 269 | implicit none |
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| 270 | type(xmlf_t) :: xf |
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| 271 | |
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| 272 | integer, intent(in) :: nrows |
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| 273 | integer, intent(in) :: ncols |
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| 274 | integer, intent(in), optional :: dim |
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| 275 | integer, intent(in) :: property(nrows,ncols) |
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| 276 | character(len=*), intent(in), optional :: id |
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| 277 | character(len=*), intent(in), optional :: title |
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| 278 | character(len=*), intent(in), optional :: dictref |
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| 279 | character(len=*), intent(in), optional :: conv |
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| 280 | character(len=*), intent(in), optional :: ref |
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| 281 | character(len=*), intent(in), optional :: fmt |
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| 282 | character(len=*), intent(in), optional :: units |
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| 283 | |
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| 284 | call xml_NewElement(xf, 'property') |
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| 285 | if (present(id)) call xml_AddAttribute(xf, 'id', id) |
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| 286 | if (present(title)) call xml_AddAttribute(xf, 'title', title) |
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| 287 | if (present(dictref)) call xml_AddAttribute(xf, 'dictRef', dictref) |
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| 288 | if (present(conv)) call xml_AddAttribute(xf, 'convention', conv) |
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| 289 | if (present(conv)) call xml_AddAttribute(xf, 'ref', ref) |
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| 290 | call stmAddMatrix(xf=xf, matrix=property, dim=dim, ncols=ncols, nrows=nrows, units=units) |
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| 291 | call xml_EndElement(xf, 'property') |
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| 292 | END SUBROUTINE cmlAddPropMatrixI |
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| 293 | |
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| 294 | |
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| 295 | ! ------------------------------------------------- |
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| 296 | ! 7. writes an Array DP property to xml channel |
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| 297 | ! ------------------------------------------------- |
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| 298 | |
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| 299 | SUBROUTINE cmlAddPropArrayDP(xf, property, nvalue, id, title, conv, dictref, ref, units, fmt) |
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| 300 | |
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| 301 | implicit none |
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| 302 | type(xmlf_t) :: xf |
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| 303 | real(kind=dp), intent(in) :: property(*) |
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| 304 | integer, intent(in) :: nvalue |
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| 305 | character(len=*), intent(in), optional :: id |
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| 306 | character(len=*), intent(in), optional :: title |
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| 307 | character(len=*), intent(in), optional :: dictref |
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| 308 | character(len=*), intent(in), optional :: conv |
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| 309 | character(len=*), intent(in), optional :: ref |
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| 310 | character(len=*), intent(in), optional :: fmt |
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| 311 | character(len=*), intent(in), optional :: units |
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| 312 | |
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| 313 | call xml_NewElement(xf, 'property') |
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| 314 | if (present(id)) call xml_AddAttribute(xf, 'id', id) |
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| 315 | if (present(title)) call xml_AddAttribute(xf, 'title', title) |
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| 316 | if (present(dictref)) call xml_AddAttribute(xf, 'dictRef', dictref) |
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| 317 | if (present(conv)) call xml_AddAttribute(xf, 'convention', conv) |
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| 318 | if (present(ref)) call xml_AddAttribute(xf, 'ref', ref) |
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| 319 | call stmAddArray(xf=xf, array=property, nvalue=nvalue, units=units, fmt=fmt) |
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| 320 | call xml_EndElement(xf, 'property') |
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| 321 | END SUBROUTINE cmlAddPropArrayDP |
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| 322 | |
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| 323 | ! ------------------------------------------------- |
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| 324 | ! 8. writes an Array SP property to xml channel |
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| 325 | ! ------------------------------------------------- |
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| 326 | |
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| 327 | SUBROUTINE cmlAddPropArraySP(xf, property, nvalue, id, title, conv, dictref, ref, units, fmt) |
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| 328 | |
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| 329 | implicit none |
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| 330 | type(xmlf_t) :: xf |
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| 331 | real(kind=sp), intent(in) :: property(*) |
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| 332 | integer, intent(in) :: nvalue |
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| 333 | character(len=*), intent(in), optional :: id |
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| 334 | character(len=*), intent(in), optional :: title |
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| 335 | character(len=*), intent(in), optional :: dictref |
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| 336 | character(len=*), intent(in), optional :: conv |
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| 337 | character(len=*), intent(in), optional :: ref |
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| 338 | character(len=*), intent(in), optional :: fmt |
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| 339 | character(len=*), intent(in), optional :: units |
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| 340 | |
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| 341 | call xml_NewElement(xf, 'property') |
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| 342 | if (present(id)) call xml_AddAttribute(xf, 'id', id) |
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| 343 | if (present(title)) call xml_AddAttribute(xf, 'title', title) |
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| 344 | if (present(dictref)) call xml_AddAttribute(xf, 'dictRef', dictref) |
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| 345 | if (present(conv)) call xml_AddAttribute(xf, 'convention', conv) |
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| 346 | if (present(ref)) call xml_AddAttribute(xf, 'ref', ref) |
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| 347 | call stmAddArray(xf=xf, array=property, nvalue=nvalue, units=units, fmt=fmt) |
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| 348 | call xml_EndElement(xf, 'property') |
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| 349 | END SUBROUTINE cmlAddPropArraySP |
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| 350 | |
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| 351 | ! ------------------------------------------------- |
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| 352 | ! 9. writes an Array integer property to xml channel |
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| 353 | ! ------------------------------------------------- |
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| 354 | |
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| 355 | SUBROUTINE cmlAddPropArrayI(xf, property, nvalue, id, title, conv, dictref, ref, units) |
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| 356 | |
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| 357 | implicit none |
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| 358 | type(xmlf_t) :: xf |
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| 359 | integer, intent(in) :: property(*) |
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| 360 | integer, intent(in) :: nvalue |
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| 361 | character(len=*), intent(in), optional :: id |
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| 362 | character(len=*), intent(in), optional :: title |
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| 363 | character(len=*), intent(in), optional :: dictref |
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| 364 | character(len=*), intent(in), optional :: conv |
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| 365 | character(len=*), intent(in), optional :: ref |
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| 366 | character(len=*), intent(in), optional :: units |
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| 367 | |
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| 368 | call xml_NewElement(xf, 'property') |
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| 369 | if (present(id)) call xml_AddAttribute(xf, 'id', id) |
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| 370 | if (present(title)) call xml_AddAttribute(xf, 'title', title) |
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| 371 | if (present(dictref)) call xml_AddAttribute(xf, 'dictRef', dictref) |
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| 372 | if (present(conv)) call xml_AddAttribute(xf, 'convention', conv) |
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| 373 | if (present(ref)) call xml_AddAttribute(xf, 'ref', ref) |
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| 374 | call stmAddArray(xf, array=property, nvalue=nvalue, units=units) |
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| 375 | call xml_EndElement(xf, 'property') |
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| 376 | END SUBROUTINE cmlAddPropArrayI |
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| 377 | |
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| 378 | !------------------------------------------------------------ |
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| 379 | ! END OF PROPERTIES |
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| 380 | !------------------------------------------------------------ |
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| 381 | |
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| 382 | |
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| 383 | ! ------------------------------------------------- |
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| 384 | ! 1. writes complete DP molecule to xml channel |
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| 385 | ! ------------------------------------------------- |
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| 386 | |
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| 387 | SUBROUTINE cmlAddMoleculeDP(xf, natoms, elements, coords, style, id, title, dictref, fmt) |
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| 388 | |
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| 389 | implicit none |
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| 390 | type(xmlf_t) :: xf |
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| 391 | integer, intent(in) :: natoms ! number of atoms |
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| 392 | real(kind=dp), intent(in) :: coords(3, natoms) ! atomic coordinates |
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| 393 | character(len=*), intent(in) :: elements(natoms) ! chemical element types |
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| 394 | character(len=*), intent(in), optional :: id ! id |
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| 395 | character(len=*), intent(in), optional :: title ! the title |
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| 396 | character(len=*), intent(in), optional :: dictref ! the dictionary reference |
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| 397 | character(len=*), intent(in), optional :: fmt ! format for coords |
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| 398 | character(len=*), intent(in), optional :: style ! type of coordinates |
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| 399 | |
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| 400 | ! 'x3' for Cartesians, |
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| 401 | ! 'xFrac' for fractionals |
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| 402 | ! default => cartesians |
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| 403 | |
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| 404 | ! Internal Variables |
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| 405 | character(len=6) :: id1, id0 |
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| 406 | character(len=10):: formt, stylei |
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| 407 | integer :: i |
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| 408 | |
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| 409 | if (present(fmt)) then |
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| 410 | formt = fmt |
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| 411 | else |
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| 412 | formt = '(f8.3)' |
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| 413 | endif |
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| 414 | if (present(style)) then |
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| 415 | stylei = style |
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| 416 | else |
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| 417 | stylei = 'x3' |
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| 418 | endif |
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| 419 | |
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| 420 | call stmAddStartTag(xf, 'molecule', id, title, dictref) |
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| 421 | call xml_NewElement(xf, 'atomArray') |
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| 422 | do i = 1, natoms |
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| 423 | write(id0, '(i4)') i |
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| 424 | id0 = adjustl(id0) |
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| 425 | id1 = 'a' |
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| 426 | id1(2:) = id0 |
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| 427 | call cmlAddAtom(xf=xf, elem=elements(i), id=id1) |
---|
| 428 | if (stylei .eq. 'x3') then |
---|
| 429 | call CMLATX39DP(xf, coords(1, i), coords(2, i), coords(3, i), formt) |
---|
| 430 | elseif (stylei .eq. 'xFrac') then |
---|
| 431 | call CMLATXF9DP(xf, coords(1, i), coords(2, i), coords(3, i), formt) |
---|
| 432 | elseif (stylei .eq. 'xyz3') then |
---|
| 433 | call CMLATXYZ39DP(xf, coords(1, i), coords (2, i), coords(3, i), formt) |
---|
| 434 | elseif (stylei .eq. 'xyzFrac') then |
---|
| 435 | call CMLATXYZFRACT9DP(xf, coords(1, i), coords(2, i), coords(3, i), formt) |
---|
| 436 | endif |
---|
| 437 | call xml_EndElement(xf, 'atom') |
---|
| 438 | enddo |
---|
| 439 | |
---|
| 440 | call xml_EndElement(xf, 'atomArray') |
---|
| 441 | call xml_EndElement(xf, 'molecule') |
---|
| 442 | |
---|
| 443 | END SUBROUTINE cmlAddMoleculeDP |
---|
| 444 | |
---|
| 445 | |
---|
| 446 | ! ------------------------------------------------- |
---|
| 447 | ! 2. writes complete SP molecule to xml channel |
---|
| 448 | ! ------------------------------------------------- |
---|
| 449 | |
---|
| 450 | SUBROUTINE cmlAddMoleculeSP(xf, natoms, elements, coords, style, id, title, dictref, fmt) |
---|
| 451 | implicit none |
---|
| 452 | type(xmlf_t) :: xf |
---|
| 453 | integer, intent(in) :: natoms ! number of atoms |
---|
| 454 | character(len=*), intent(in) :: elements(*) ! chemical element types |
---|
| 455 | real(kind=sp), intent(in) :: coords(3, *) ! atomic coordinates |
---|
| 456 | character(len=*), intent(in), optional :: id ! id |
---|
| 457 | character(len=*), intent(in), optional :: title ! the title |
---|
| 458 | character(len=*), intent(in), optional :: dictref ! the dictionary reference |
---|
| 459 | character(len=*), intent(in), optional :: fmt ! format for coords |
---|
| 460 | character(len=*), intent(in), optional :: style ! type of coordinates ('x3'for Cartesians, 'xFrac' |
---|
| 461 | ! for fractionals; ' ' = default => cartesians) |
---|
| 462 | ! Flush on entry and exit |
---|
| 463 | character(len=6) :: id1, id0 |
---|
| 464 | integer :: i |
---|
| 465 | character(len=10):: formt, stylei |
---|
| 466 | |
---|
| 467 | if (present(fmt)) then |
---|
| 468 | formt = fmt |
---|
| 469 | else |
---|
| 470 | formt = '(f8.3)' |
---|
| 471 | endif |
---|
| 472 | if (present(style)) then |
---|
| 473 | stylei = style |
---|
| 474 | else |
---|
| 475 | stylei = 'x3' |
---|
| 476 | endif |
---|
| 477 | |
---|
| 478 | call stmAddStartTag(xf, 'molecule', id, title, dictref) |
---|
| 479 | call xml_NewElement(xf, 'atomArray') |
---|
| 480 | do i = 1, natoms |
---|
| 481 | write(id0, '(i4)') i |
---|
| 482 | id0 = adjustl(id0) |
---|
| 483 | id1 = 'a' |
---|
| 484 | id1(2:) = id0 |
---|
| 485 | call cmlAddAtom(xf=xf, elem=elements(i), id=id1) |
---|
| 486 | if (stylei .eq. 'x3') then |
---|
| 487 | call CMLATX39SP(xf, coords(1, i), coords(2, i), coords(3, i), formt) |
---|
| 488 | elseif (stylei .eq. 'xFrac') then |
---|
| 489 | call CMLATXF9SP(xf, coords(1, i), coords(2, i), coords(3, i), formt) |
---|
| 490 | elseif (stylei .eq. 'xyz3') then |
---|
| 491 | call CMLATXYZ39SP(xf, coords(1, i), coords(2, i), coords(3, i), formt) |
---|
| 492 | elseif (stylei .eq. 'xyzFrac') then |
---|
| 493 | call CMLATXYZFRACT9SP(xf, coords(1, i), coords(2, i), coords(3, i), formt) |
---|
| 494 | endif |
---|
| 495 | call xml_EndElement(xf, 'atom') |
---|
| 496 | enddo |
---|
| 497 | |
---|
| 498 | call xml_EndElement(xf, 'atomArray') |
---|
| 499 | call xml_EndElement(xf, 'molecule') |
---|
| 500 | |
---|
| 501 | |
---|
| 502 | END SUBROUTINE cmlAddMoleculeSP |
---|
| 503 | |
---|
| 504 | |
---|
| 505 | ! ------------------------------------------------- |
---|
| 506 | ! 1. writes complete DP molecule to xml channel (No. 2) |
---|
| 507 | ! ------------------------------------------------- |
---|
| 508 | |
---|
| 509 | SUBROUTINE cmlAddMolecule3DP(xf, natoms, elements, x, y, z, style, id, title, dictref, fmt) |
---|
| 510 | implicit none |
---|
| 511 | type(xmlf_t) :: xf |
---|
| 512 | integer, intent(in) :: natoms ! number of atoms |
---|
| 513 | real(kind=dp), intent(in) :: x(*) |
---|
| 514 | real(kind=dp), intent(in) :: y(*) |
---|
| 515 | real(kind=dp), intent(in) :: z(*) |
---|
| 516 | character(len=*), intent(in) :: elements(*) ! chemical element types |
---|
| 517 | character(len=*), intent(in), optional :: id ! id |
---|
| 518 | character(len=*), intent(in), optional :: title ! the title |
---|
| 519 | character(len=*), intent(in), optional :: dictref ! the dictionary reference |
---|
| 520 | character(len=*), intent(in), optional :: fmt ! format for coords |
---|
| 521 | character(len=*), intent(in), optional :: style ! type of coordinates ('x3'for Cartesians, 'xFrac' |
---|
| 522 | ! for fractionals; ' ' = default => cartesians) |
---|
| 523 | character(len=6) :: id1, id0 |
---|
| 524 | integer :: i, l |
---|
| 525 | character(len=10) :: formt, stylei |
---|
| 526 | |
---|
| 527 | if (present(fmt)) then |
---|
| 528 | formt = fmt |
---|
| 529 | else |
---|
| 530 | formt = '(f8.3)' |
---|
| 531 | endif |
---|
| 532 | if (present(style)) then |
---|
| 533 | stylei = trim(style) |
---|
| 534 | else |
---|
| 535 | stylei = 'x3' |
---|
| 536 | endif |
---|
| 537 | |
---|
| 538 | call stmAddStartTag(xf=xf, name='molecule', id=id, title=title, dictref=dictref) |
---|
| 539 | call xml_NewElement(xf, 'atomArray') |
---|
| 540 | |
---|
| 541 | do i = 1, natoms |
---|
| 542 | write(id0, '(i4)') i |
---|
| 543 | id0 = adjustl(id0) |
---|
| 544 | id1 = 'a' |
---|
| 545 | id1(2:) = id0 |
---|
| 546 | call cmlAddAtom(xf=xf, elem=elements(i), id=id1) |
---|
| 547 | if (trim(stylei) .eq. 'x3') then |
---|
| 548 | call CMLATX39DP(xf, x(i), y(i), z(i), formt) |
---|
| 549 | elseif (stylei .eq. 'xFrac') then |
---|
| 550 | call CMLATXF9DP(xf, x(i), y(i), z(i), formt) |
---|
| 551 | elseif (stylei .eq. 'xyz3') then |
---|
| 552 | call CMLATXYZ39DP(xf, x(i), y(i), z(i), formt) |
---|
| 553 | elseif (stylei .eq. 'xyzFrac') then |
---|
| 554 | call CMLATXYZFRACT9DP(xf, x(i), y(i), z(i), formt) |
---|
| 555 | endif |
---|
| 556 | call xml_EndElement(xf, 'atom') |
---|
| 557 | enddo |
---|
| 558 | |
---|
| 559 | call xml_EndElement(xf, 'atomArray') |
---|
| 560 | call xml_EndElement(xf, 'molecule') |
---|
| 561 | |
---|
| 562 | END SUBROUTINE cmlAddMolecule3DP |
---|
| 563 | |
---|
| 564 | |
---|
| 565 | ! ------------------------------------------------- |
---|
| 566 | ! 2. writes complete SP molecule to xml channel (No. 2) |
---|
| 567 | ! ------------------------------------------------- |
---|
| 568 | |
---|
| 569 | SUBROUTINE cmlAddMolecule3SP(xf, natoms, elements, x, y, z, style, id, title, dictref, fmt) |
---|
| 570 | |
---|
| 571 | |
---|
| 572 | implicit none |
---|
| 573 | type(xmlf_t) :: xf |
---|
| 574 | ! 10 Arguments |
---|
| 575 | integer, intent(in) :: natoms ! number of atoms |
---|
| 576 | real(kind=sp), intent(in) :: x(*) |
---|
| 577 | real(kind=sp), intent(in) :: y(*) |
---|
| 578 | real(kind=sp), intent(in) :: z(*) |
---|
| 579 | character(len=*), intent(in) :: elements(*) ! chemical element types |
---|
| 580 | character(len=*), intent(in), optional :: id ! id |
---|
| 581 | character(len=*), intent(in), optional :: title ! the title |
---|
| 582 | character(len=*), intent(in), optional :: dictref ! the dictionary reference |
---|
| 583 | character(len=*), intent(in), optional :: fmt ! format for coords |
---|
| 584 | character(len=*), intent(in), optional :: style ! type of coordinates ('x3' for Cartesians, 'xFrac' |
---|
| 585 | ! for fractionals; ' ' = default => cartesians) |
---|
| 586 | ! Internal variables |
---|
| 587 | character(len=6) :: id1, id0 |
---|
| 588 | integer :: i, l |
---|
| 589 | character(len=10) :: formt, stylei |
---|
| 590 | |
---|
| 591 | if (present(fmt)) then |
---|
| 592 | formt = fmt |
---|
| 593 | else |
---|
| 594 | formt = '(f8.3)' |
---|
| 595 | endif |
---|
| 596 | if (present(style)) then |
---|
| 597 | stylei = style |
---|
| 598 | else |
---|
| 599 | stylei = 'x3' |
---|
| 600 | endif |
---|
| 601 | |
---|
| 602 | call xml_NewElement(xf, 'molecule') |
---|
| 603 | call xml_AddAttribute(xf, 'id', id) |
---|
| 604 | call xml_AddAttribute(xf, 'title', title) |
---|
| 605 | call xml_AddAttribute(xf, 'dictref', dictref) |
---|
| 606 | call xml_NewElement(xf, 'atomArray') |
---|
| 607 | do i = 1, natoms |
---|
| 608 | write(id0, '(i4)') i |
---|
| 609 | id0 = adjustl(id0) |
---|
| 610 | id1 = 'a' |
---|
| 611 | id1(2:) = id0 |
---|
| 612 | call cmlAddAtom(xf=xf, elem=elements(i), id=id1) |
---|
| 613 | if (stylei .eq. 'x3') then |
---|
| 614 | call CMLATX39SP(xf, x(i), y(i), z(i), formt) |
---|
| 615 | else if (stylei .eq. 'xFrac') then |
---|
| 616 | call CMLATXF9SP(xf, x(i), y(i), z(i), formt) |
---|
| 617 | else if (stylei .eq. 'xyz3') then |
---|
| 618 | call CMLATXYZ39SP(xf, x(i), y(i), z(i), formt) |
---|
| 619 | else if (stylei .eq. 'xyzFrac') then |
---|
| 620 | call CMLATXYZFRACT9SP(xf, x(i), y(i), z(i), formt) |
---|
| 621 | endif |
---|
| 622 | call xml_EndElement(xf, 'atom') |
---|
| 623 | enddo |
---|
| 624 | |
---|
| 625 | call xml_EndElement(xf, 'atomArray') |
---|
| 626 | call xml_EndElement(xf, 'molecule') |
---|
| 627 | |
---|
| 628 | END SUBROUTINE cmlAddMolecule3SP |
---|
| 629 | |
---|
| 630 | ! ------------------------------------------------- |
---|
| 631 | ! writes an <atom> start tag |
---|
| 632 | ! ------------------------------------------------- |
---|
| 633 | |
---|
| 634 | SUBROUTINE cmlAddAtom(xf, elem, id, charge, hCount, occupancy, fmt) |
---|
| 635 | |
---|
| 636 | |
---|
| 637 | implicit none |
---|
| 638 | type(xmlf_t) :: xf |
---|
| 639 | integer, intent(in), optional :: charge ! formalCharge |
---|
| 640 | integer, intent(in), optional :: hCount ! hydrogenCount |
---|
| 641 | real(kind=sp), intent(in), optional :: occupancy ! hydrogenCount |
---|
| 642 | character(len=*), intent(in), optional :: elem ! chemical element name |
---|
| 643 | character(len=*), intent(in), optional :: id ! atom id |
---|
| 644 | character(len=*), intent(in), optional :: fmt ! format |
---|
| 645 | |
---|
| 646 | ! internal Variable |
---|
| 647 | character(len=10):: formt |
---|
| 648 | if (present(fmt)) then |
---|
| 649 | formt = fmt |
---|
| 650 | else |
---|
| 651 | formt = '(f8.3)' |
---|
| 652 | endif |
---|
| 653 | |
---|
| 654 | call xml_NewElement(xf, 'atom') |
---|
| 655 | if (present(elem)) call xml_AddAttribute(xf, 'elementType', elem) |
---|
| 656 | if (present(id)) call xml_AddAttribute(xf, 'id', id) |
---|
| 657 | if (present(charge)) call xml_AddAttribute(xf, 'formalCharge', str(charge)) |
---|
| 658 | if (present(hCount)) call xml_AddAttribute(xf, 'hydrogenCount', str(hCount)) |
---|
| 659 | if (present(occupancy)) call xml_AddAttribute(xf, 'occupancy', str(occupancy,formt)) |
---|
| 660 | |
---|
| 661 | END SUBROUTINE cmlAddAtom |
---|
| 662 | |
---|
| 663 | |
---|
| 664 | ! ------------------------------------------------- |
---|
| 665 | ! 1. append SP coordinates to atom tag |
---|
| 666 | ! ------------------------------------------------- |
---|
| 667 | |
---|
| 668 | SUBROUTINE cmlAddCoordinatesSP(xf, x, y, z, style, fmt) |
---|
| 669 | implicit none |
---|
| 670 | type(xmlf_t) :: xf |
---|
| 671 | real(kind=sp), intent(in) :: x, y |
---|
| 672 | real(kind=sp), intent(in), optional :: z |
---|
| 673 | character(len=*), intent(in), optional :: style |
---|
| 674 | character(len=*), intent(in), optional :: fmt |
---|
| 675 | |
---|
| 676 | ! Internal variable |
---|
| 677 | character(len=10):: formt |
---|
| 678 | character(len=10):: stylei |
---|
| 679 | if (present(fmt)) then |
---|
| 680 | formt = fmt |
---|
| 681 | else |
---|
| 682 | formt = '(f8.3)' |
---|
| 683 | endif |
---|
| 684 | if (present(style)) then |
---|
| 685 | stylei = style |
---|
| 686 | else |
---|
| 687 | stylei = 'x3' |
---|
| 688 | endif |
---|
| 689 | |
---|
| 690 | if (present(z) .and. stylei .eq. 'x3') then |
---|
| 691 | call CMLATX39SP(xf, x, y, z, formt) |
---|
| 692 | else if (present(z) .and. stylei .eq. 'xFrac') then |
---|
| 693 | call CMLATXF9SP(xf, x, y, z, formt) |
---|
| 694 | else if (present(z) .and. stylei .eq. 'xyz3') then |
---|
| 695 | call CMLATXYZ39SP(xf, x, y, z, formt) |
---|
| 696 | else if (present(z) .and. stylei .eq. 'xyzFrac') then |
---|
| 697 | call CMLATXYZFRACT9SP(xf, x, y, z, formt) |
---|
| 698 | elseif (.not. present(z) .and. stylei .eq. 'xy2') then |
---|
| 699 | call CMLATXY9SP(xf, x, y, formt) |
---|
| 700 | endif |
---|
| 701 | |
---|
| 702 | END SUBROUTINE cmlAddCoordinatesSP |
---|
| 703 | |
---|
| 704 | ! ------------------------------------------------- |
---|
| 705 | ! 2. append DP coordinates to atom tag |
---|
| 706 | ! ------------------------------------------------- |
---|
| 707 | |
---|
| 708 | SUBROUTINE cmlAddCoordinatesDP(xf, x, y, z, style, fmt) |
---|
| 709 | implicit none |
---|
| 710 | type(xmlf_t) :: xf |
---|
| 711 | real(kind=dp), intent(in) :: x, y |
---|
| 712 | real(kind=dp), intent(in), optional :: z |
---|
| 713 | character(len=*), intent(in), optional :: style |
---|
| 714 | character(len=*), intent(in), optional :: fmt |
---|
| 715 | |
---|
| 716 | ! Internal variable |
---|
| 717 | character(len=10):: formt |
---|
| 718 | character(len=10):: stylei |
---|
| 719 | if (present(fmt)) then |
---|
| 720 | formt = fmt |
---|
| 721 | else |
---|
| 722 | formt = '(f8.3)' |
---|
| 723 | endif |
---|
| 724 | if (present(style)) then |
---|
| 725 | stylei = style |
---|
| 726 | else |
---|
| 727 | stylei = 'x3' |
---|
| 728 | endif |
---|
| 729 | |
---|
| 730 | if (present(z) .and. stylei .eq. 'x3') then |
---|
| 731 | call CMLATX39DP(xf, x, y, z, formt) |
---|
| 732 | else if (present(z) .and. stylei .eq. 'xFrac') then |
---|
| 733 | call CMLATXF9DP(xf, x, y, z, formt) |
---|
| 734 | else if (present(z) .and. stylei .eq. 'xyz3') then |
---|
| 735 | call CMLATXYZ39DP(xf, x, y, z, formt) |
---|
| 736 | else if (present(z) .and. stylei .eq. 'xyzFrac') then |
---|
| 737 | call CMLATXYZFRACT9DP(xf, x, y, z, formt) |
---|
| 738 | else if (.not. present(z) .and. stylei .eq. 'xy2') then |
---|
| 739 | call CMLATXY9DP(xf, x, y, formt) |
---|
| 740 | endif |
---|
| 741 | |
---|
| 742 | END SUBROUTINE cmlAddCoordinatesDP |
---|
| 743 | |
---|
| 744 | |
---|
| 745 | ! ------------------------------------------------- |
---|
| 746 | ! 1. writes a DP <length> element to output channel |
---|
| 747 | ! ------------------------------------------------- |
---|
| 748 | |
---|
| 749 | SUBROUTINE cmlAddLengthDP(xf, length, id, atomRef1, atomRef2, fmt) |
---|
| 750 | implicit none |
---|
| 751 | type(xmlf_t) :: xf |
---|
| 752 | real(kind=dp), intent(in) :: length ! length |
---|
| 753 | character(len=*), intent(in) :: id ! length id |
---|
| 754 | character(len=*), intent(in) :: atomRef1 ! ref to first atom |
---|
| 755 | character(len=*), intent(in) :: atomRef2 ! ref to second atom |
---|
| 756 | character(len=*), intent(in) :: fmt ! format |
---|
| 757 | |
---|
| 758 | optional :: fmt |
---|
| 759 | character(len=10):: formt |
---|
| 760 | |
---|
| 761 | if (present(fmt)) then |
---|
| 762 | formt = fmt |
---|
| 763 | else |
---|
| 764 | formt = '(f8.3)' |
---|
| 765 | endif |
---|
| 766 | |
---|
| 767 | ! Flush on entry and exit |
---|
| 768 | call CMLLEN9DP(xf, id, atomRef1, atomRef2, length, formt) |
---|
| 769 | END SUBROUTINE cmlAddLengthDP |
---|
| 770 | |
---|
| 771 | ! ------------------------------------------------- |
---|
| 772 | ! 2. writes a SP <length> element to output channel |
---|
| 773 | ! ------------------------------------------------- |
---|
| 774 | |
---|
| 775 | SUBROUTINE cmlAddLengthSP(xf, length, id, atomRef1, atomRef2, fmt) |
---|
| 776 | |
---|
| 777 | implicit none |
---|
| 778 | type(xmlf_t) :: xf |
---|
| 779 | real(kind=sp), intent(in) :: length ! the length |
---|
| 780 | character(len=*), intent(in) :: id ! length id |
---|
| 781 | character(len=*), intent(in) :: atomRef1 ! ref to first atom |
---|
| 782 | character(len=*), intent(in) :: atomRef2 ! ref to second atom |
---|
| 783 | character(len=*), intent(in) :: fmt ! format |
---|
| 784 | |
---|
| 785 | optional :: fmt |
---|
| 786 | character(len=10):: formt |
---|
| 787 | |
---|
| 788 | if (present(fmt)) then |
---|
| 789 | formt = fmt |
---|
| 790 | else |
---|
| 791 | formt = '(f8.3)' |
---|
| 792 | endif |
---|
| 793 | |
---|
| 794 | ! Flush on entry and exit |
---|
| 795 | call CMLLEN9SP(xf, id, atomRef1, atomRef2, length, formt) |
---|
| 796 | END SUBROUTINE cmlAddLengthSP |
---|
| 797 | |
---|
| 798 | |
---|
| 799 | ! ------------------------------------------------- |
---|
| 800 | ! 1. writes an DP <angle> element to output channel |
---|
| 801 | ! ------------------------------------------------- |
---|
| 802 | |
---|
| 803 | SUBROUTINE cmlAddAngleDP(xf, angle, id, atomRef1, atomRef2, atomRef3, fmt) |
---|
| 804 | |
---|
| 805 | implicit none |
---|
| 806 | type(xmlf_t) :: xf |
---|
| 807 | real(kind=dp), intent(in) :: angle ! the angle |
---|
| 808 | character(len=*), intent(in) :: id ! angle id |
---|
| 809 | character(len=*), intent(in) :: atomRef1 ! ref to first atom |
---|
| 810 | character(len=*), intent(in) :: atomRef2 ! ref to second atom |
---|
| 811 | character(len=*), intent(in) :: atomRef3 ! ref to third atom |
---|
| 812 | character(len=*), intent(in) :: fmt ! format |
---|
| 813 | |
---|
| 814 | optional :: fmt |
---|
| 815 | character(len=10):: formt |
---|
| 816 | |
---|
| 817 | if (present(fmt)) then |
---|
| 818 | formt = fmt |
---|
| 819 | else |
---|
| 820 | formt = '(f8.3)' |
---|
| 821 | endif |
---|
| 822 | |
---|
| 823 | ! Flush on entry and exit |
---|
| 824 | call CMLANG9DP(xf, id, atomRef1, atomRef2, atomRef3, angle, formt) |
---|
| 825 | END SUBROUTINE cmlAddAngleDP |
---|
| 826 | |
---|
| 827 | ! ------------------------------------------------- |
---|
| 828 | ! 2. writes an SP <angle> element to output channel |
---|
| 829 | ! ------------------------------------------------- |
---|
| 830 | |
---|
| 831 | SUBROUTINE cmlAddAngleSP(xf, angle, id, atomRef1, atomRef2, atomRef3, fmt) |
---|
| 832 | |
---|
| 833 | |
---|
| 834 | implicit none |
---|
| 835 | type(xmlf_t) :: xf |
---|
| 836 | real(kind=sp), intent(in) :: angle ! the angle |
---|
| 837 | character(len=*), intent(in) :: id ! angle id |
---|
| 838 | character(len=*), intent(in) :: atomRef1 ! ref to first atom |
---|
| 839 | character(len=*), intent(in) :: atomRef2 ! ref to second atom |
---|
| 840 | character(len=*), intent(in) :: atomRef3 ! ref to third atom |
---|
| 841 | character(len=*), intent(in) :: fmt ! format |
---|
| 842 | |
---|
| 843 | optional :: fmt |
---|
| 844 | character(len=10):: formt |
---|
| 845 | |
---|
| 846 | if (present(fmt)) then |
---|
| 847 | formt = fmt |
---|
| 848 | else |
---|
| 849 | formt = '(f8.3)' |
---|
| 850 | endif |
---|
| 851 | |
---|
| 852 | ! Flush on entry and exit |
---|
| 853 | call CMLANG9SP(xf, id, atomRef1, atomRef2, atomRef3, angle, formt) |
---|
| 854 | END SUBROUTINE cmlAddAngleSP |
---|
| 855 | |
---|
| 856 | |
---|
| 857 | ! ------------------------------------------------- |
---|
| 858 | ! 1. creates and writes a DP <torsion> element |
---|
| 859 | ! ------------------------------------------------- |
---|
| 860 | |
---|
| 861 | SUBROUTINE cmlAddTorsionDP(xf, torsion, id, atomRef1, atomRef2, atomRef3, atomRef4, fmt) |
---|
| 862 | |
---|
| 863 | |
---|
| 864 | implicit none |
---|
| 865 | type(xmlf_t) :: xf |
---|
| 866 | real(kind=dp), intent(in) :: torsion ! the torsion |
---|
| 867 | character(len=*), intent(in) :: id ! torsion id |
---|
| 868 | character(len=*), intent(in) :: atomRef1 ! ref to first atom |
---|
| 869 | character(len=*), intent(in) :: atomRef2 ! ref to second atom |
---|
| 870 | character(len=*), intent(in) :: atomRef3 ! ref to third atom |
---|
| 871 | character(len=*), intent(in) :: atomRef4 ! ref to fourth atom |
---|
| 872 | character(len=*), intent(in) :: fmt ! format |
---|
| 873 | |
---|
| 874 | optional :: fmt |
---|
| 875 | character(len=10):: formt |
---|
| 876 | |
---|
| 877 | if (present(fmt)) then |
---|
| 878 | formt = fmt |
---|
| 879 | else |
---|
| 880 | formt = '(f8.3)' |
---|
| 881 | endif |
---|
| 882 | |
---|
| 883 | ! Flush on entry and exit |
---|
| 884 | call CMLTOR9DP(xf, id, atomRef1, atomRef2, atomRef3, atomRef4, torsion, formt) |
---|
| 885 | END SUBROUTINE cmlAddTorsionDP |
---|
| 886 | |
---|
| 887 | ! ------------------------------------------------- |
---|
| 888 | ! 2. creates and writes a SP <torsion> element |
---|
| 889 | ! ------------------------------------------------- |
---|
| 890 | |
---|
| 891 | SUBROUTINE cmlAddTorsionSP(xf, torsion, id, atomRef1, atomRef2, atomRef3, atomRef4, fmt) |
---|
| 892 | |
---|
| 893 | |
---|
| 894 | implicit none |
---|
| 895 | type(xmlf_t) :: xf |
---|
| 896 | real(kind=sp), intent(in) :: torsion ! the torsion |
---|
| 897 | character(len=*), intent(in) :: id ! torsion id |
---|
| 898 | character(len=*), intent(in) :: atomRef1 ! ref to first atom |
---|
| 899 | character(len=*), intent(in) :: atomRef2 ! ref to second atom |
---|
| 900 | character(len=*), intent(in) :: atomRef3 ! ref to third atom |
---|
| 901 | character(len=*), intent(in) :: atomRef4 ! ref to fourth atom |
---|
| 902 | character(len=*), intent(in) :: fmt ! format |
---|
| 903 | |
---|
| 904 | optional :: fmt |
---|
| 905 | character(len=10):: formt |
---|
| 906 | |
---|
| 907 | if (present(fmt)) then |
---|
| 908 | formt = fmt |
---|
| 909 | else |
---|
| 910 | formt = '(f8.3)' |
---|
| 911 | endif |
---|
| 912 | |
---|
| 913 | ! Flush on entry and exit |
---|
| 914 | call CMLTOR9SP(xf, id, atomRef1, atomRef2, atomRef3, atomRef4, torsion, formt) |
---|
| 915 | END SUBROUTINE cmlAddTorsionSP |
---|
| 916 | |
---|
| 917 | |
---|
| 918 | ! ------------------------------------------------- |
---|
| 919 | ! 1. creates and writes an SP Lattice element |
---|
| 920 | ! ------------------------------------------------- |
---|
| 921 | |
---|
| 922 | SUBROUTINE cmlAddLatticeSP(xf, cell, units, title, id, dictref, conv, lattType, spaceType, fmt) |
---|
| 923 | |
---|
| 924 | implicit none |
---|
| 925 | type(xmlf_t) :: xf |
---|
| 926 | real(kind=sp), intent(in) :: cell(3,3) |
---|
| 927 | character(len=*), intent(in), optional :: units |
---|
| 928 | character(len=*), intent(in), optional :: id ! id |
---|
| 929 | character(len=*), intent(in), optional :: title ! title |
---|
| 930 | character(len=*), intent(in), optional :: dictref ! dictref |
---|
| 931 | character(len=*), intent(in), optional :: conv ! format |
---|
| 932 | character(len=*), intent(in), optional :: lattType ! |
---|
| 933 | character(len=*), intent(in), optional :: spaceType ! |
---|
| 934 | character(len=*), intent(in), optional :: fmt |
---|
| 935 | |
---|
| 936 | ! Internal Variables |
---|
| 937 | integer :: i |
---|
| 938 | character(len=10) :: formt |
---|
| 939 | |
---|
| 940 | if (present(fmt)) then |
---|
| 941 | formt = fmt |
---|
| 942 | else |
---|
| 943 | formt = '(f8.3)' |
---|
| 944 | endif |
---|
| 945 | |
---|
| 946 | call xml_NewElement(xf, 'lattice') |
---|
| 947 | if (present(id)) call xml_AddAttribute(xf, 'id', id) |
---|
| 948 | if (present(title)) call xml_AddAttribute(xf, 'title', title) |
---|
| 949 | if (present(dictref)) call xml_AddAttribute(xf, 'dictRef', dictref) |
---|
| 950 | if (present(conv)) call xml_AddAttribute(xf, 'convention', conv) |
---|
| 951 | if (present(lattType)) call xml_AddAttribute(xf, 'latticeType', lattType) |
---|
| 952 | if (present(spaceType)) call xml_AddAttribute(xf, 'spaceType', spaceType) |
---|
| 953 | |
---|
| 954 | do i = 1,3 |
---|
| 955 | call xml_NewElement(xf, 'latticeVector') |
---|
| 956 | if (present(units)) call xml_AddAttribute(xf, 'units', units) |
---|
| 957 | call xml_AddAttribute(xf, 'dictRef', 'cml:latticeVector') |
---|
| 958 | call xml_AddPcdata(xf, str(cell(1,i), formt)) |
---|
| 959 | call xml_AddPcdata(xf, str(cell(2,i), formt)) |
---|
| 960 | call xml_AddPcdata(xf, str(cell(3,i), formt)) |
---|
| 961 | call xml_EndElement(xf, 'latticeVector') |
---|
| 962 | enddo |
---|
| 963 | call xml_EndElement(xf, 'lattice') |
---|
| 964 | |
---|
| 965 | END SUBROUTINE cmlAddLatticeSP |
---|
| 966 | |
---|
| 967 | |
---|
| 968 | ! ------------------------------------------------- |
---|
| 969 | ! 2. creates and writes DP Lattice element |
---|
| 970 | ! ------------------------------------------------- |
---|
| 971 | |
---|
| 972 | SUBROUTINE cmlAddLatticeDP(xf, cell, units, title, id, dictref, conv, lattType, spaceType, fmt) |
---|
| 973 | |
---|
| 974 | implicit none |
---|
| 975 | type(xmlf_t) :: xf |
---|
| 976 | real(kind=dp), intent(in) :: cell(3,3) |
---|
| 977 | character(len=*), intent(in), optional :: units |
---|
| 978 | character(len=*), intent(in), optional :: id ! id |
---|
| 979 | character(len=*), intent(in), optional :: title ! title |
---|
| 980 | character(len=*), intent(in), optional :: dictref ! dictref |
---|
| 981 | character(len=*), intent(in), optional :: conv ! format |
---|
| 982 | character(len=*), intent(in), optional :: lattType ! |
---|
| 983 | character(len=*), intent(in), optional :: spaceType ! |
---|
| 984 | character(len=*), intent(in), optional :: fmt |
---|
| 985 | |
---|
| 986 | ! Internal Variables |
---|
| 987 | integer :: i |
---|
| 988 | character(len=10) :: formt |
---|
| 989 | |
---|
| 990 | if (present(fmt)) then |
---|
| 991 | formt = fmt |
---|
| 992 | else |
---|
| 993 | formt = '(f8.3)' |
---|
| 994 | endif |
---|
| 995 | |
---|
| 996 | call xml_NewElement(xf, 'lattice') |
---|
| 997 | if (present(id)) call xml_AddAttribute(xf, 'id', id) |
---|
| 998 | if (present(title)) call xml_AddAttribute(xf, 'title', title) |
---|
| 999 | if (present(dictref)) call xml_AddAttribute(xf, 'dictRef', dictref) |
---|
| 1000 | if (present(conv)) call xml_AddAttribute(xf, 'convention', conv) |
---|
| 1001 | if (present(lattType)) call xml_AddAttribute(xf, 'latticeType', lattType) |
---|
| 1002 | if (present(spaceType)) call xml_AddAttribute(xf, 'spaceType', spaceType) |
---|
| 1003 | |
---|
| 1004 | do i = 1,3 |
---|
| 1005 | call xml_NewElement(xf, 'latticeVector') |
---|
| 1006 | if (present(units)) call xml_AddAttribute(xf, 'units', units) |
---|
| 1007 | call xml_AddAttribute(xf, 'dictRef', 'cml:latticeVector') |
---|
| 1008 | call xml_AddPcdata(xf, str(cell(1,i), formt)) |
---|
| 1009 | call xml_AddPcdata(xf, str(cell(2,i), formt)) |
---|
| 1010 | call xml_AddPcdata(xf, str(cell(3,i), formt)) |
---|
| 1011 | call xml_EndElement(xf, 'latticeVector') |
---|
| 1012 | enddo |
---|
| 1013 | |
---|
| 1014 | call xml_EndElement(xf, 'lattice') |
---|
| 1015 | |
---|
| 1016 | END SUBROUTINE cmlAddLatticeDP |
---|
| 1017 | |
---|
| 1018 | |
---|
| 1019 | ! ------------------------------------------------- |
---|
| 1020 | ! 1. creates a DP Lattice Vector element |
---|
| 1021 | ! ------------------------------------------------- |
---|
| 1022 | |
---|
| 1023 | SUBROUTINE cmlAddLatticeVectorDP(xf, vector, title, id, dictref, conv, units, periodic, fmt) |
---|
| 1024 | implicit none |
---|
| 1025 | type(xmlf_t) :: xf |
---|
| 1026 | real(kind=dp), intent(in) :: vector(3) |
---|
| 1027 | character(len=*), intent(in), optional :: title |
---|
| 1028 | character(len=*), intent(in), optional :: id |
---|
| 1029 | character(len=*), intent(in), optional :: dictref |
---|
| 1030 | character(len=*), intent(in), optional :: conv |
---|
| 1031 | character(len=*), intent(in), optional :: units |
---|
| 1032 | character(len=*), intent(in), optional :: periodic |
---|
| 1033 | character(len=*), intent(in), optional :: fmt |
---|
| 1034 | |
---|
| 1035 | ! Deal with optional things |
---|
| 1036 | ! that have defaults |
---|
| 1037 | character(len=10) :: formt |
---|
| 1038 | if (present(fmt)) then |
---|
| 1039 | formt = fmt |
---|
| 1040 | else |
---|
| 1041 | formt = '(f8.3)' |
---|
| 1042 | endif |
---|
| 1043 | |
---|
| 1044 | call xml_NewElement(xf, 'latticeVector') |
---|
| 1045 | if (present(id)) call xml_AddAttribute(xf, 'id', id) |
---|
| 1046 | if (present(title)) call xml_AddAttribute(xf, 'title', title) |
---|
| 1047 | if (present(dictref)) call xml_AddAttribute(xf, 'dictRef', dictref) |
---|
| 1048 | if (present(conv)) call xml_AddAttribute(xf, 'convention', conv) |
---|
| 1049 | if (present(units)) call xml_AddAttribute(xf, 'units', units) |
---|
| 1050 | if (present(periodic)) call xml_AddAttribute(xf, 'periodic', periodic) |
---|
| 1051 | call xml_AddPcdata(xf, str(vector(1), formt)) |
---|
| 1052 | call xml_AddPcdata(xf, str(vector(2), formt)) |
---|
| 1053 | call xml_AddPcdata(xf, str(vector(3), formt)) |
---|
| 1054 | call xml_EndElement(xf, 'latticeVector') |
---|
| 1055 | |
---|
| 1056 | END SUBROUTINE cmlAddLatticeVectorDP |
---|
| 1057 | |
---|
| 1058 | |
---|
| 1059 | ! ------------------------------------------------- |
---|
| 1060 | ! 2. creates a SP Lattice Vector element |
---|
| 1061 | ! ------------------------------------------------- |
---|
| 1062 | |
---|
| 1063 | SUBROUTINE cmlAddLatticeVectorSP(xf, vector, title, id, dictref, conv, units, periodic, fmt) |
---|
| 1064 | implicit none |
---|
| 1065 | type(xmlf_t) :: xf |
---|
| 1066 | real(kind=sp), intent(in) :: vector(3) |
---|
| 1067 | character(len=*), intent(in), optional :: title |
---|
| 1068 | character(len=*), intent(in), optional :: id |
---|
| 1069 | character(len=*), intent(in), optional :: dictref |
---|
| 1070 | character(len=*), intent(in), optional :: conv |
---|
| 1071 | character(len=*), intent(in), optional :: units ! should this be optional |
---|
| 1072 | character(len=*), intent(in), optional :: periodic |
---|
| 1073 | character(len=*), intent(in), optional :: fmt |
---|
| 1074 | |
---|
| 1075 | ! Deal with optional things |
---|
| 1076 | ! that have defaults |
---|
| 1077 | character(len=10) :: formt |
---|
| 1078 | if (present(fmt)) then |
---|
| 1079 | formt = fmt |
---|
| 1080 | else |
---|
| 1081 | formt = '(f8.3)' |
---|
| 1082 | endif |
---|
| 1083 | |
---|
| 1084 | call xml_NewElement(xf, 'latticeVector') |
---|
| 1085 | if (present(id)) call xml_AddAttribute(xf, 'id', id) |
---|
| 1086 | if (present(title)) call xml_AddAttribute(xf, 'title', title) |
---|
| 1087 | if (present(dictref)) call xml_AddAttribute(xf, 'dictRef', dictref) |
---|
| 1088 | if (present(conv)) call xml_AddAttribute(xf, 'convention', conv) |
---|
| 1089 | if (present(units)) call xml_AddAttribute(xf, 'units', units) |
---|
| 1090 | if (present(units)) call xml_AddAttribute(xf, 'periodic', periodic) |
---|
| 1091 | call xml_AddPcdata(xf, str(vector(1), formt)) |
---|
| 1092 | call xml_AddPcdata(xf, str(vector(2), formt)) |
---|
| 1093 | call xml_AddPcdata(xf, str(vector(3), formt)) |
---|
| 1094 | call xml_EndElement(xf, 'latticeVector') |
---|
| 1095 | |
---|
| 1096 | END SUBROUTINE cmlAddLatticeVectorSP |
---|
| 1097 | |
---|
| 1098 | ! ------------------------------------------------- |
---|
| 1099 | ! 1. creates and writes a DP <cell> element |
---|
| 1100 | ! ------------------------------------------------- |
---|
| 1101 | |
---|
| 1102 | SUBROUTINE cmlAddCrystalDP(xf, a, b, c, alpha, beta, gamma, id, title, dictref, lenunits, angunits, fmt) |
---|
| 1103 | implicit none |
---|
| 1104 | type(xmlf_t) :: xf |
---|
| 1105 | real(kind=dp), intent(in) :: a, b, c ! cell parameters |
---|
| 1106 | real(kind=dp), intent(in) :: alpha ! alpha cell parameter |
---|
| 1107 | real(kind=dp), intent(in) :: beta ! beta cell parameter |
---|
| 1108 | real(kind=dp), intent(in) :: gamma ! gamma cell parameter |
---|
| 1109 | character(len=*), intent(in), optional :: id ! id |
---|
| 1110 | character(len=*), intent(in), optional :: title ! title |
---|
| 1111 | character(len=*), intent(in), optional :: dictref ! dictref |
---|
| 1112 | character(len=*), intent(in), optional :: lenunits ! units for length (default = angstrom) |
---|
| 1113 | character(len=*), intent(in), optional :: angunits ! units for angles (default = degree) |
---|
| 1114 | character(len=*), intent(in), optional :: fmt ! format |
---|
| 1115 | |
---|
| 1116 | ! Flush on entry and exit |
---|
| 1117 | character(len=30) :: lunits, aunits |
---|
| 1118 | character(len=10) :: formt |
---|
| 1119 | |
---|
| 1120 | if (present(fmt)) then |
---|
| 1121 | formt = fmt |
---|
| 1122 | else |
---|
| 1123 | formt = '(f8.3)' |
---|
| 1124 | endif |
---|
| 1125 | if (present(lenunits)) then |
---|
| 1126 | lunits = lenunits |
---|
| 1127 | else |
---|
| 1128 | lunits = 'units:angstrom' |
---|
| 1129 | endif |
---|
| 1130 | if (present(angunits)) then |
---|
| 1131 | aunits = angunits |
---|
| 1132 | else |
---|
| 1133 | aunits = 'units:degree' |
---|
| 1134 | endif |
---|
| 1135 | |
---|
| 1136 | call stmAddStartTag(xf=xf, name='crystal', id=id, title=title, dictref=dictref) |
---|
| 1137 | call stmAddScalar(xf=xf, value=a, title='a', dictref='cml:a', units=lunits, fmt=formt) |
---|
| 1138 | call stmAddScalar(xf=xf, value=b, title='b', dictref='cml:b', units=lunits, fmt=formt) |
---|
| 1139 | call stmAddScalar(xf=xf, value=c, title='c', dictref='cml:c', units=lunits, fmt=formt) |
---|
| 1140 | call stmAddScalar(xf=xf, value=alpha, title='alpha', dictref='cml:alpha', units=aunits, fmt=formt) |
---|
| 1141 | call stmAddScalar(xf=xf, value=beta, title='beta', dictref='cml:beta', units=aunits, fmt=formt) |
---|
| 1142 | call stmAddScalar(xf=xf, value=gamma, title='gamma', dictref='cml:gamma', units=aunits, fmt=formt) |
---|
| 1143 | call xml_EndElement(xf, 'crystal') |
---|
| 1144 | |
---|
| 1145 | END SUBROUTINE cmlAddCrystalDP |
---|
| 1146 | |
---|
| 1147 | ! ------------------------------------------------- |
---|
| 1148 | ! 2. creates and writes a SP <cell> element |
---|
| 1149 | ! ------------------------------------------------- |
---|
| 1150 | |
---|
| 1151 | SUBROUTINE cmlAddCrystalSP(xf, a, b, c, alpha, beta, gamma, id, title, dictref, lenunits, angunits, fmt) |
---|
| 1152 | implicit none |
---|
| 1153 | type(xmlf_t) :: xf |
---|
| 1154 | real(kind=sp), intent(in) :: a, b, c ! cell parameters |
---|
| 1155 | real(kind=sp), intent(in) :: alpha ! alpha cell parameter |
---|
| 1156 | real(kind=sp), intent(in) :: beta ! beta cell parameter |
---|
| 1157 | real(kind=sp), intent(in) :: gamma ! gamma cell parameter |
---|
| 1158 | character(len=*), intent(in), optional :: id ! id |
---|
| 1159 | character(len=*), intent(in), optional :: title ! title |
---|
| 1160 | character(len=*), intent(in), optional :: dictref ! dictref |
---|
| 1161 | character(len=*), intent(in), optional :: lenunits ! units for length (' ' = angstrom) |
---|
| 1162 | character(len=*), intent(in), optional :: angunits ! units for angles (' ' = degree) |
---|
| 1163 | character(len=*), intent(in), optional :: fmt ! format |
---|
| 1164 | |
---|
| 1165 | ! Flush on entry and exit |
---|
| 1166 | character(len=30) :: lunits, aunits |
---|
| 1167 | character(len=10) :: formt |
---|
| 1168 | |
---|
| 1169 | if (present(fmt)) then |
---|
| 1170 | formt = fmt |
---|
| 1171 | else |
---|
| 1172 | formt = '(f8.3)' |
---|
| 1173 | endif |
---|
| 1174 | if (present(lenunits)) then |
---|
| 1175 | lunits = lenunits |
---|
| 1176 | else |
---|
| 1177 | lunits = U_ANGSTR |
---|
| 1178 | endif |
---|
| 1179 | if (present(angunits)) then |
---|
| 1180 | aunits = angunits |
---|
| 1181 | else |
---|
| 1182 | aunits = U_DEGREE |
---|
| 1183 | endif |
---|
| 1184 | |
---|
| 1185 | call stmAddStartTag(xf, 'crystal', id, title, dictref) |
---|
| 1186 | call stmAddScalar(xf, a, ' ', 'a', 'cml:a', lunits, formt) |
---|
| 1187 | call stmAddScalar(xf, b, ' ', 'b', 'cml:b', lunits, formt) |
---|
| 1188 | call stmAddScalar(xf, c, ' ', 'c', 'cml:c', lunits, formt) |
---|
| 1189 | call stmAddScalar(xf, alpha, ' ', 'alpha', 'cml:alpha', aunits, formt) |
---|
| 1190 | call stmAddScalar(xf, beta, ' ', 'beta', 'cml:beta', aunits, formt) |
---|
| 1191 | call stmAddScalar(xf, gamma, ' ', 'gamma', 'cml:gamma', aunits, formt) |
---|
| 1192 | call xml_EndElement(xf, 'crystal') |
---|
| 1193 | |
---|
| 1194 | END SUBROUTINE cmlAddCrystalSP |
---|
| 1195 | |
---|
| 1196 | |
---|
| 1197 | ! ------------------------------------------------- |
---|
| 1198 | ! 1. creates and writes an DP <eigen> element |
---|
| 1199 | ! ------------------------------------------------- |
---|
| 1200 | |
---|
| 1201 | SUBROUTINE cmlAddEigenvalueDP(xf, n, dim, eigvec, eigval, id, title, dictref, fmt) |
---|
| 1202 | |
---|
| 1203 | |
---|
| 1204 | implicit none |
---|
| 1205 | type(xmlf_t) :: xf |
---|
| 1206 | integer, intent(in) :: n ! number of elements |
---|
| 1207 | integer, intent(in) :: dim ! dimension of matrix |
---|
| 1208 | real(kind=dp), intent(in) :: eigvec(dim, *) ! eigenvectors |
---|
| 1209 | real(kind=dp), intent(in) :: eigval(*) ! eigenvalues |
---|
| 1210 | character(len=*), intent(in), optional :: id ! id |
---|
| 1211 | character(len=*), intent(in), optional :: title ! title |
---|
| 1212 | character(len=*), intent(in), optional :: dictref ! dictionary reference |
---|
| 1213 | character(len=*), intent(in), optional :: fmt ! format |
---|
| 1214 | character(len=10):: formt |
---|
| 1215 | integer :: i, j |
---|
| 1216 | |
---|
| 1217 | if (present(fmt)) then |
---|
| 1218 | formt = fmt |
---|
| 1219 | else |
---|
| 1220 | formt = '(f8.3)' |
---|
| 1221 | endif |
---|
| 1222 | |
---|
| 1223 | ! Flush on entry and exit |
---|
| 1224 | call xml_NewElement(xf, 'eigen') |
---|
| 1225 | if (present(id)) call xml_AddAttribute(xf, 'id', id) |
---|
| 1226 | if (present(title)) call xml_AddAttribute(xf, 'dictRef', dictref) |
---|
| 1227 | if (present(dictref)) call xml_AddAttribute(xf, 'title', title) |
---|
| 1228 | call stmAddArray(xf=xf, nvalue=n, array=eigval, title='eigenvalues', dictref=dictRef, fmt=fmt) |
---|
| 1229 | call stmAddMatrix(xf=xf, ncols=n, nrows=n, dim=dim, matrix=eigvec, title='eigenvectors', fmt=fmt) |
---|
| 1230 | call xml_EndElement(xf, 'eigen') |
---|
| 1231 | |
---|
| 1232 | END SUBROUTINE cmlAddEigenvalueDP |
---|
| 1233 | |
---|
| 1234 | |
---|
| 1235 | |
---|
| 1236 | ! ------------------------------------------------- |
---|
| 1237 | ! 2. creates and writes an SP <eigen> element |
---|
| 1238 | ! ------------------------------------------------- |
---|
| 1239 | |
---|
| 1240 | SUBROUTINE cmlAddEigenvalueSP(xf, n, dim, eigvec, eigval, id, title, dictref, fmt) |
---|
| 1241 | |
---|
| 1242 | |
---|
| 1243 | implicit none |
---|
| 1244 | type(xmlf_t) :: xf |
---|
| 1245 | integer, intent(in) :: n ! number of elements |
---|
| 1246 | integer, intent(in) :: dim ! dimension of matrix |
---|
| 1247 | real(kind=sp), intent(in) :: eigvec(dim, *) ! eigenvectors |
---|
| 1248 | real(kind=sp), intent(in) :: eigval(*) ! eigenvalues |
---|
| 1249 | character(len=*), intent(in), optional :: id ! id |
---|
| 1250 | character(len=*), intent(in), optional :: title ! title |
---|
| 1251 | character(len=*), intent(in), optional :: dictref ! dictionary reference |
---|
| 1252 | character(len=*), intent(in), optional :: fmt ! format |
---|
| 1253 | character(len=10):: formt |
---|
| 1254 | integer :: i, j |
---|
| 1255 | |
---|
| 1256 | if (present(fmt)) then |
---|
| 1257 | formt = fmt |
---|
| 1258 | else |
---|
| 1259 | formt = '(f8.3)' |
---|
| 1260 | endif |
---|
| 1261 | |
---|
| 1262 | ! Flush on entry and exit |
---|
| 1263 | call xml_NewElement(xf, 'eigen') |
---|
| 1264 | if (present(id)) call xml_AddAttribute(xf, 'id', id) |
---|
| 1265 | if (present(title)) call xml_AddAttribute(xf, 'dictRef', dictref) |
---|
| 1266 | if (present(dictref)) call xml_AddAttribute(xf, 'title', title) |
---|
| 1267 | call stmAddArray(xf=xf, nvalue=n, array=eigval, title='eigenvalues', dictref=dictRef, fmt=fmt) |
---|
| 1268 | call stmAddMatrix(xf=xf, ncols=n, nrows=n, dim=dim, matrix=eigvec, title='eigenvectors', fmt=fmt) |
---|
| 1269 | call xml_EndElement(xf, 'eigen') |
---|
| 1270 | |
---|
| 1271 | END SUBROUTINE cmlAddEigenvalueSP |
---|
| 1272 | |
---|
| 1273 | |
---|
| 1274 | SUBROUTINE cmlAddMetadata(xf, name, content, conv) |
---|
| 1275 | |
---|
| 1276 | implicit none |
---|
| 1277 | type(xmlf_t) :: xf |
---|
| 1278 | character(len=*) :: name |
---|
| 1279 | character(len=*) :: content |
---|
| 1280 | character(len=*), optional :: conv |
---|
| 1281 | |
---|
| 1282 | call xml_NewElement(xf, 'metadata') |
---|
| 1283 | call xml_AddAttribute(xf, 'name', name) |
---|
| 1284 | call xml_AddAttribute(xf, 'content', content) |
---|
| 1285 | if (present(conv)) call xml_AddAttribute(xf, 'convention', conv) |
---|
| 1286 | call xml_EndElement(xf, 'metadata') |
---|
| 1287 | |
---|
| 1288 | END SUBROUTINE cmlAddMetadata |
---|
| 1289 | |
---|
| 1290 | |
---|
| 1291 | ! ------------------------------------------------- |
---|
| 1292 | ! 1. creates and writes an Char <parameter> element |
---|
| 1293 | ! ------------------------------------------------- |
---|
| 1294 | |
---|
| 1295 | |
---|
| 1296 | SUBROUTINE cmlAddParameterCh(xf, value, ref, id, title, conv, & |
---|
| 1297 | cons, units, name, role) |
---|
| 1298 | |
---|
| 1299 | implicit none |
---|
| 1300 | type(xmlf_t) :: xf |
---|
| 1301 | character(len=*) :: value |
---|
| 1302 | character(len=*), optional :: ref |
---|
| 1303 | character(len=*), optional :: title |
---|
| 1304 | character(len=*), optional :: id |
---|
| 1305 | character(len=*), optional :: conv |
---|
| 1306 | character(len=*), optional :: cons |
---|
| 1307 | character(len=*), optional :: units |
---|
| 1308 | character(len=*), optional :: name |
---|
| 1309 | character(len=*), optional :: role |
---|
| 1310 | |
---|
| 1311 | call xml_NewElement(xf, 'parameter') |
---|
| 1312 | if (present(ref)) call xml_AddAttribute(xf, 'ref', ref) |
---|
| 1313 | if (present(title)) call xml_AddAttribute(xf, 'title', title) |
---|
| 1314 | if (present(id)) call xml_AddAttribute(xf, 'id', id) |
---|
| 1315 | if (present(conv)) call xml_AddAttribute(xf, 'convention', conv) |
---|
| 1316 | if (present(cons)) call xml_AddAttribute(xf, 'constraint', cons) |
---|
| 1317 | if (present(name)) call xml_AddAttribute(xf, 'name', name) |
---|
| 1318 | if (present(role)) call xml_AddAttribute(xf, 'role', role) |
---|
| 1319 | if (present(units)) then |
---|
| 1320 | call xml_NewElement(xf, 'scalar') |
---|
| 1321 | call xml_AddAttribute(xf, 'units', units) |
---|
| 1322 | call xml_AddPcdata(xf, value) |
---|
| 1323 | call xml_EndElement(xf, 'scalar') |
---|
| 1324 | else |
---|
| 1325 | call xml_AddAttribute(xf, 'value', value) |
---|
| 1326 | endif |
---|
| 1327 | call xml_EndElement(xf, 'parameter') |
---|
| 1328 | |
---|
| 1329 | END SUBROUTINE CMLADDPARAMETERCH |
---|
| 1330 | |
---|
| 1331 | |
---|
| 1332 | ! ------------------------------------------------- |
---|
| 1333 | ! 2. creates and writes an SP <parameter> element |
---|
| 1334 | ! ------------------------------------------------- |
---|
| 1335 | |
---|
| 1336 | |
---|
| 1337 | SUBROUTINE cmlAddParameterSP(xf, value, ref, title, id, conv, & |
---|
| 1338 | cons, units, name, role, fmt) |
---|
| 1339 | |
---|
| 1340 | implicit none |
---|
| 1341 | type(xmlf_t) :: xf |
---|
| 1342 | real(kind=sp) :: value |
---|
| 1343 | character(len=*), optional :: ref |
---|
| 1344 | character(len=*), optional :: title |
---|
| 1345 | character(len=*), optional :: id |
---|
| 1346 | character(len=*), optional :: conv |
---|
| 1347 | character(len=*), optional :: cons |
---|
| 1348 | character(len=*), optional :: units |
---|
| 1349 | character(len=*), optional :: name |
---|
| 1350 | character(len=*), optional :: role |
---|
| 1351 | character(len=*), optional :: fmt |
---|
| 1352 | |
---|
| 1353 | character(len=10) :: formt |
---|
| 1354 | |
---|
| 1355 | if (present(fmt)) then |
---|
| 1356 | formt = fmt |
---|
| 1357 | else |
---|
| 1358 | formt = '(f8.3)' |
---|
| 1359 | endif |
---|
| 1360 | |
---|
| 1361 | call xml_NewElement(xf, 'parameter') |
---|
| 1362 | if (present(ref)) call xml_AddAttribute(xf, 'ref', ref) |
---|
| 1363 | if (present(title)) call xml_AddAttribute(xf, 'title', title) |
---|
| 1364 | if (present(id)) call xml_AddAttribute(xf, 'id', id) |
---|
| 1365 | if (present(conv)) call xml_AddAttribute(xf, 'convention', conv) |
---|
| 1366 | if (present(cons)) call xml_AddAttribute(xf, 'constraint', cons) |
---|
| 1367 | if (present(name)) call xml_AddAttribute(xf, 'name', name) |
---|
| 1368 | if (present(role)) call xml_AddAttribute(xf, 'role', role) |
---|
| 1369 | if (present(units)) then |
---|
| 1370 | call xml_NewElement(xf, 'scalar') |
---|
| 1371 | call xml_AddAttribute(xf, 'units', units) |
---|
| 1372 | call xml_AddPcdata(xf, str(value)) |
---|
| 1373 | call xml_EndElement(xf, 'scalar') |
---|
| 1374 | else |
---|
| 1375 | call xml_AddAttribute(xf, 'value', str(value,formt)) |
---|
| 1376 | endif |
---|
| 1377 | call xml_EndElement(xf, 'parameter') |
---|
| 1378 | |
---|
| 1379 | END SUBROUTINE CMLADDPARAMETERSP |
---|
| 1380 | |
---|
| 1381 | |
---|
| 1382 | ! ------------------------------------------------- |
---|
| 1383 | ! 3. creates and writes an DP <parameter> element |
---|
| 1384 | ! ------------------------------------------------- |
---|
| 1385 | |
---|
| 1386 | |
---|
| 1387 | SUBROUTINE cmlAddParameterDP(xf, value, ref, title, id, conv, & |
---|
| 1388 | cons, units, name, role, fmt) |
---|
| 1389 | |
---|
| 1390 | implicit none |
---|
| 1391 | type(xmlf_t) :: xf |
---|
| 1392 | real(kind=dp) :: value |
---|
| 1393 | character(len=*), optional :: ref |
---|
| 1394 | character(len=*), optional :: title |
---|
| 1395 | character(len=*), optional :: id |
---|
| 1396 | character(len=*), optional :: conv |
---|
| 1397 | character(len=*), optional :: cons |
---|
| 1398 | character(len=*), optional :: units |
---|
| 1399 | character(len=*), optional :: name |
---|
| 1400 | character(len=*), optional :: role |
---|
| 1401 | character(len=*), optional :: fmt |
---|
| 1402 | |
---|
| 1403 | character(len=10) :: formt |
---|
| 1404 | |
---|
| 1405 | if (present(fmt)) then |
---|
| 1406 | formt = fmt |
---|
| 1407 | else |
---|
| 1408 | formt = '(f8.3)' |
---|
| 1409 | endif |
---|
| 1410 | |
---|
| 1411 | call xml_NewElement(xf, 'parameter') |
---|
| 1412 | if (present(ref)) call xml_AddAttribute(xf, 'ref', ref) |
---|
| 1413 | if (present(title)) call xml_AddAttribute(xf, 'title', title) |
---|
| 1414 | if (present(id)) call xml_AddAttribute(xf, 'id', id) |
---|
| 1415 | if (present(conv)) call xml_AddAttribute(xf, 'convention', conv) |
---|
| 1416 | if (present(cons)) call xml_AddAttribute(xf, 'constraint', cons) |
---|
| 1417 | if (present(name)) call xml_AddAttribute(xf, 'name', name) |
---|
| 1418 | if (present(role)) call xml_AddAttribute(xf, 'role', role) |
---|
| 1419 | if (present(units)) then |
---|
| 1420 | call xml_NewElement(xf, 'scalar') |
---|
| 1421 | call xml_AddAttribute(xf, 'units', units) |
---|
| 1422 | call xml_AddPcdata(xf, str(value)) |
---|
| 1423 | call xml_EndElement(xf, 'scalar') |
---|
| 1424 | else |
---|
| 1425 | call xml_AddAttribute(xf, 'value', str(value)) |
---|
| 1426 | endif |
---|
| 1427 | call xml_EndElement(xf, 'parameter') |
---|
| 1428 | |
---|
| 1429 | END SUBROUTINE CMLADDPARAMETERDP |
---|
| 1430 | |
---|
| 1431 | |
---|
| 1432 | ! ------------------------------------------------- |
---|
| 1433 | ! 4. creates and writes an Integer <parameter> element |
---|
| 1434 | ! ------------------------------------------------- |
---|
| 1435 | |
---|
| 1436 | |
---|
| 1437 | SUBROUTINE cmlAddParameterI(xf, value, ref, id, title, conv, & |
---|
| 1438 | cons, units, name, role) |
---|
| 1439 | |
---|
| 1440 | implicit none |
---|
| 1441 | type(xmlf_t) :: xf |
---|
| 1442 | integer :: value |
---|
| 1443 | character(len=*), optional :: ref |
---|
| 1444 | character(len=*), optional :: title |
---|
| 1445 | character(len=*), optional :: id |
---|
| 1446 | character(len=*), optional :: conv |
---|
| 1447 | character(len=*), optional :: cons |
---|
| 1448 | character(len=*), optional :: units |
---|
| 1449 | character(len=*), optional :: name |
---|
| 1450 | character(len=*), optional :: role |
---|
| 1451 | |
---|
| 1452 | call xml_NewElement(xf, 'parameter') |
---|
| 1453 | if (present(ref)) call xml_AddAttribute(xf, 'ref', ref) |
---|
| 1454 | if (present(title)) call xml_AddAttribute(xf, 'title', title) |
---|
| 1455 | if (present(id)) call xml_AddAttribute(xf, 'id', id) |
---|
| 1456 | if (present(conv)) call xml_AddAttribute(xf, 'convention', conv) |
---|
| 1457 | if (present(cons)) call xml_AddAttribute(xf, 'constraint', cons) |
---|
| 1458 | if (present(name)) call xml_AddAttribute(xf, 'name', name) |
---|
| 1459 | if (present(role)) call xml_AddAttribute(xf, 'role', role) |
---|
| 1460 | if (present(units)) then |
---|
| 1461 | call xml_NewElement(xf, 'scalar') |
---|
| 1462 | call xml_AddAttribute(xf, 'units', units) |
---|
| 1463 | call xml_AddPcdata(xf, str(value)) |
---|
| 1464 | call xml_EndElement(xf, 'scalar') |
---|
| 1465 | else |
---|
| 1466 | call xml_AddAttribute(xf, 'value', str(value)) |
---|
| 1467 | endif |
---|
| 1468 | call xml_EndElement(xf, 'parameter') |
---|
| 1469 | |
---|
| 1470 | END SUBROUTINE CMLADDPARAMETERI |
---|
| 1471 | |
---|
| 1472 | SUBROUTINE cmlAddParameterLG(xf, value, ref, id, title, conv, & |
---|
| 1473 | cons, units, name, role) |
---|
| 1474 | |
---|
| 1475 | implicit none |
---|
| 1476 | type(xmlf_t) :: xf |
---|
| 1477 | logical :: value |
---|
| 1478 | character(len=*), optional :: ref |
---|
| 1479 | character(len=*), optional :: title |
---|
| 1480 | character(len=*), optional :: id |
---|
| 1481 | character(len=*), optional :: conv |
---|
| 1482 | character(len=*), optional :: cons |
---|
| 1483 | character(len=*), optional :: units |
---|
| 1484 | character(len=*), optional :: name |
---|
| 1485 | character(len=*), optional :: role |
---|
| 1486 | |
---|
| 1487 | call xml_NewElement(xf, 'parameter') |
---|
| 1488 | if (present(ref)) call xml_AddAttribute(xf, 'ref', ref) |
---|
| 1489 | if (present(title)) call xml_AddAttribute(xf, 'title', title) |
---|
| 1490 | if (present(id)) call xml_AddAttribute(xf, 'id', id) |
---|
| 1491 | if (present(conv)) call xml_AddAttribute(xf, 'convention', conv) |
---|
| 1492 | if (present(cons)) call xml_AddAttribute(xf, 'constraint', cons) |
---|
| 1493 | if (present(name)) call xml_AddAttribute(xf, 'name', name) |
---|
| 1494 | if (present(role)) call xml_AddAttribute(xf, 'role', role) |
---|
| 1495 | if (present(units)) then |
---|
| 1496 | call xml_NewElement(xf, 'scalar') |
---|
| 1497 | call xml_AddAttribute(xf, 'units', units) |
---|
| 1498 | call xml_AddPcdata(xf, str(value)) |
---|
| 1499 | call xml_EndElement(xf, 'scalar') |
---|
| 1500 | else |
---|
| 1501 | call xml_AddAttribute(xf, 'value', str(value)) |
---|
| 1502 | endif |
---|
| 1503 | call xml_EndElement(xf, 'parameter') |
---|
| 1504 | |
---|
| 1505 | END SUBROUTINE CMLADDPARAMETERLG |
---|
| 1506 | |
---|
| 1507 | |
---|
| 1508 | |
---|
| 1509 | ! ================================================= |
---|
| 1510 | ! basic CML routines |
---|
| 1511 | ! ================================================= |
---|
| 1512 | |
---|
| 1513 | |
---|
| 1514 | ! ------------------------------------------------- |
---|
| 1515 | ! 1. adds DP xyz3 to start tag |
---|
| 1516 | ! ------------------------------------------------- |
---|
| 1517 | |
---|
| 1518 | SUBROUTINE CMLATXYZ39DP(xf, x3, y3, z3, fmt) |
---|
| 1519 | implicit none |
---|
| 1520 | type(xmlf_t) :: xf |
---|
| 1521 | real(kind=dp) :: x3, y3, z3 ! coordinates |
---|
| 1522 | character(len=*) :: fmt ! format (default '(f8.3)') |
---|
| 1523 | character(len=45) :: x, y, z |
---|
| 1524 | |
---|
| 1525 | write(x,fmt) x3 |
---|
| 1526 | write(y,fmt) y3 |
---|
| 1527 | write(z,fmt) z3 |
---|
| 1528 | |
---|
| 1529 | call xml_AddAttribute(xf, 'xyz3', trim(x)//' '//trim(adjustl(y))//' '//trim(adjustl(z)) ) |
---|
| 1530 | |
---|
| 1531 | END SUBROUTINE CMLATXYZ39DP |
---|
| 1532 | |
---|
| 1533 | |
---|
| 1534 | ! ------------------------------------------------- |
---|
| 1535 | ! 2. adds SP xyz3 to start tag |
---|
| 1536 | ! ------------------------------------------------- |
---|
| 1537 | |
---|
| 1538 | SUBROUTINE CMLATXYZ39SP(xf, x3, y3, z3, fmt) |
---|
| 1539 | implicit none |
---|
| 1540 | type(xmlf_t) :: xf |
---|
| 1541 | real(kind=sp) :: x3, y3, z3 ! coordinates |
---|
| 1542 | character(len=*) :: fmt ! format (default '(f8.3)') |
---|
| 1543 | |
---|
| 1544 | character(len=45) :: x, y, z |
---|
| 1545 | |
---|
| 1546 | write(x,fmt) x3 |
---|
| 1547 | write(y,fmt) y3 |
---|
| 1548 | write(z,fmt) z3 |
---|
| 1549 | |
---|
| 1550 | call xml_AddAttribute(xf, 'xyz3', trim(x)//' '//trim(adjustl(y))//' '//trim(adjustl(z)) ) |
---|
| 1551 | |
---|
| 1552 | END SUBROUTINE CMLATXYZ39SP |
---|
| 1553 | |
---|
| 1554 | ! ------------------------------------------------- |
---|
| 1555 | ! 1. adds DP xyzFrac to start tag |
---|
| 1556 | ! ------------------------------------------------- |
---|
| 1557 | |
---|
| 1558 | SUBROUTINE CMLATXYZFRACT9DP(xf, x3, y3, z3, fmt) |
---|
| 1559 | implicit none |
---|
| 1560 | type(xmlf_t) :: xf |
---|
| 1561 | real(kind=dp) :: x3, y3, z3 ! coordinates |
---|
| 1562 | character(len=*) :: fmt ! format (default '(f8.3)') |
---|
| 1563 | |
---|
| 1564 | character(len=45) :: x, y, z |
---|
| 1565 | |
---|
| 1566 | write(x,fmt) x3 |
---|
| 1567 | write(y,fmt) y3 |
---|
| 1568 | write(z,fmt) z3 |
---|
| 1569 | |
---|
| 1570 | call xml_AddAttribute(xf, 'xyzFrac', trim(x)//' '//trim(adjustl(y))//' '//trim(adjustl(z)) ) |
---|
| 1571 | |
---|
| 1572 | END SUBROUTINE CMLATXYZFRACT9DP |
---|
| 1573 | |
---|
| 1574 | ! ------------------------------------------------- |
---|
| 1575 | ! 2. adds SP xyzFrac to start tag |
---|
| 1576 | ! ------------------------------------------------- |
---|
| 1577 | |
---|
| 1578 | SUBROUTINE CMLATXYZFRACT9SP(xf, x3, y3, z3, fmt) |
---|
| 1579 | implicit none |
---|
| 1580 | type(xmlf_t) :: xf |
---|
| 1581 | real(kind=sp), intent(in) :: x3, y3, z3 ! coordinates |
---|
| 1582 | character(len=*), intent(in) :: fmt ! format (default '(f8.3)') |
---|
| 1583 | |
---|
| 1584 | character(len=45) :: x, y, z |
---|
| 1585 | |
---|
| 1586 | write(x,fmt) x3 |
---|
| 1587 | write(y,fmt) y3 |
---|
| 1588 | write(z,fmt) z3 |
---|
| 1589 | |
---|
| 1590 | call xml_AddAttribute(xf, 'xyzFrac', trim(x)//' '//trim(y)//' '//trim(z)) |
---|
| 1591 | |
---|
| 1592 | END SUBROUTINE CMLATXYZFRACT9SP |
---|
| 1593 | |
---|
| 1594 | |
---|
| 1595 | ! ------------------------------------------------- |
---|
| 1596 | ! 1. adds DP x3, y3, z3 to start tag |
---|
| 1597 | ! ------------------------------------------------- |
---|
| 1598 | |
---|
| 1599 | SUBROUTINE CMLATX39DP(xf, x3, y3, z3, fmt) |
---|
| 1600 | implicit none |
---|
| 1601 | type(xmlf_t) :: xf |
---|
| 1602 | real(kind=dp), intent(in) :: x3, y3, z3 ! coordinates |
---|
| 1603 | character(len=*), intent(in) :: fmt ! format (default '(f8.3)') |
---|
| 1604 | |
---|
| 1605 | call xml_AddAttribute(xf, 'x3', str(x3, fmt)) |
---|
| 1606 | call xml_AddAttribute(xf, 'y3', str(y3, fmt)) |
---|
| 1607 | call xml_AddAttribute(xf, 'z3', str(z3, fmt)) |
---|
| 1608 | |
---|
| 1609 | END SUBROUTINE CMLATX39DP |
---|
| 1610 | |
---|
| 1611 | ! ------------------------------------------------- |
---|
| 1612 | ! 2. adds SP x3, y3, z3 to start tag |
---|
| 1613 | ! ------------------------------------------------- |
---|
| 1614 | |
---|
| 1615 | SUBROUTINE CMLATX39SP(xf, x3, y3, z3, fmt) |
---|
| 1616 | implicit none |
---|
| 1617 | type(xmlf_t) :: xf |
---|
| 1618 | real(kind=sp), intent(in) :: x3, y3, z3 ! coordinates |
---|
| 1619 | character(len=*), intent(in) :: fmt ! format (default '(f8.3)') |
---|
| 1620 | |
---|
| 1621 | call xml_AddAttribute(xf, 'x3', str(x3, fmt)) |
---|
| 1622 | call xml_AddAttribute(xf, 'y3', str(y3, fmt)) |
---|
| 1623 | call xml_AddAttribute(xf, 'z3', str(z3, fmt)) |
---|
| 1624 | |
---|
| 1625 | END SUBROUTINE CMLATX39SP |
---|
| 1626 | |
---|
| 1627 | |
---|
| 1628 | ! ------------------------------------------------- |
---|
| 1629 | ! 1. adds DP xFract, yFract, zFract to start tag |
---|
| 1630 | ! ------------------------------------------------- |
---|
| 1631 | |
---|
| 1632 | SUBROUTINE CMLATXF9DP(xf, xFract, yFract, zFract, fmt) |
---|
| 1633 | implicit none |
---|
| 1634 | type(xmlf_t) :: xf |
---|
| 1635 | real(kind=dp), intent(in) :: xFract, yFract, zFract ! coordinates |
---|
| 1636 | character(len=*), intent(in) :: fmt ! format (default '(f8.3)') |
---|
| 1637 | |
---|
| 1638 | call xml_AddAttribute(xf, 'xFract', str(xFract, fmt)) |
---|
| 1639 | call xml_AddAttribute(xf, 'yFract', str(yFract, fmt)) |
---|
| 1640 | call xml_AddAttribute(xf, 'zFract', str(zFract, fmt)) |
---|
| 1641 | |
---|
| 1642 | END SUBROUTINE CMLATXF9DP |
---|
| 1643 | |
---|
| 1644 | ! ------------------------------------------------- |
---|
| 1645 | ! 2. adds SP xfrac, yFractractrac, zFractrac to start tag |
---|
| 1646 | ! ------------------------------------------------- |
---|
| 1647 | |
---|
| 1648 | SUBROUTINE CMLATXF9SP(xf, xFract, yFract, zFract, fmt) |
---|
| 1649 | implicit none |
---|
| 1650 | type(xmlf_t) :: xf |
---|
| 1651 | real(kind=sp) :: xFract, yFract, zFract ! fractional coordinates |
---|
| 1652 | character(len=*) :: fmt ! format (default '(f8.3)') |
---|
| 1653 | |
---|
| 1654 | call xml_AddAttribute(xf, 'xFract', str(xFract, fmt)) |
---|
| 1655 | call xml_AddAttribute(xf, 'yFract', str(yFract, fmt)) |
---|
| 1656 | call xml_AddAttribute(xf, 'zFract', str(zFract, fmt)) |
---|
| 1657 | |
---|
| 1658 | END SUBROUTINE CMLATXF9SP |
---|
| 1659 | |
---|
| 1660 | |
---|
| 1661 | ! ------------------------------------------------- |
---|
| 1662 | ! 1. adds DP x2, y2 to start tag |
---|
| 1663 | ! ------------------------------------------------- |
---|
| 1664 | |
---|
| 1665 | SUBROUTINE CMLATXY9DP(xf, x2, y2, fmt) |
---|
| 1666 | implicit none |
---|
| 1667 | type(xmlf_t) :: xf |
---|
| 1668 | real(kind=dp) :: x2, y2 ! coordinates |
---|
| 1669 | character(len=*) :: fmt ! format (default f8.3) |
---|
| 1670 | |
---|
| 1671 | call xml_AddAttribute(xf, 'x2', str(x2, fmt)) |
---|
| 1672 | call xml_AddAttribute(xf, 'y2', str(y2, fmt)) |
---|
| 1673 | call xml_AddPcdata(xf, '>') !!! AG**** |
---|
| 1674 | |
---|
| 1675 | END SUBROUTINE CMLATXY9DP |
---|
| 1676 | |
---|
| 1677 | ! ------------------------------------------------- |
---|
| 1678 | ! 2. adds SP x2, y2 to start tag |
---|
| 1679 | ! ------------------------------------------------- |
---|
| 1680 | |
---|
| 1681 | SUBROUTINE CMLATXY9SP(xf, x2, y2, fmt) |
---|
| 1682 | implicit none |
---|
| 1683 | type(xmlf_t) :: xf |
---|
| 1684 | real(kind=sp) :: x2, y2 ! coordinates |
---|
| 1685 | character(len=*) :: fmt ! format (default f8.3) |
---|
| 1686 | |
---|
| 1687 | call xml_AddAttribute(xf, 'x2', str(x2, fmt)) |
---|
| 1688 | call xml_AddAttribute(xf, 'y2', str(y2, fmt)) |
---|
| 1689 | call xml_AddPcdata(xf, '>') !!AG*** |
---|
| 1690 | |
---|
| 1691 | END SUBROUTINE CMLATXY9SP |
---|
| 1692 | |
---|
| 1693 | |
---|
| 1694 | ! ------------------------------------------------- |
---|
| 1695 | ! 1. creates a DP <length> element |
---|
| 1696 | ! ------------------------------------------------- |
---|
| 1697 | |
---|
| 1698 | SUBROUTINE CMLLEN9DP(xf, id, atomRef1, atomRef2, length, fmt) |
---|
| 1699 | implicit none |
---|
| 1700 | type(xmlf_t) :: xf |
---|
| 1701 | character(len=*) :: id ! length id |
---|
| 1702 | character(len=*) :: atomRef1 ! ref to first atom |
---|
| 1703 | character(len=*) :: atomRef2 ! ref to second atom |
---|
| 1704 | real(kind=dp) :: length ! the length |
---|
| 1705 | character(len=*) :: fmt ! format |
---|
| 1706 | character(len=20) :: temp |
---|
| 1707 | |
---|
| 1708 | temp = atomRef1//' '//adjustl(atomRef2) |
---|
| 1709 | |
---|
| 1710 | call xml_NewElement(xf, 'length') |
---|
| 1711 | call xml_AddAttribute(xf, 'id', id) |
---|
| 1712 | call xml_AddAttribute(xf, 'atomRefs2', temp) |
---|
| 1713 | call xml_AddPcdata(xf, str(length, fmt)) |
---|
| 1714 | call xml_EndElement(xf, 'length') |
---|
| 1715 | |
---|
| 1716 | END SUBROUTINE CMLLEN9DP |
---|
| 1717 | |
---|
| 1718 | ! ------------------------------------------------- |
---|
| 1719 | ! 2. creates a SP <length> element |
---|
| 1720 | ! ------------------------------------------------- |
---|
| 1721 | |
---|
| 1722 | SUBROUTINE CMLLEN9SP(xf, id, atomRef1, atomRef2, length, fmt) |
---|
| 1723 | implicit none |
---|
| 1724 | type(xmlf_t) :: xf |
---|
| 1725 | character(len=*) :: id ! length id |
---|
| 1726 | character(len=*) :: atomRef1 ! ref to first atom |
---|
| 1727 | character(len=*) :: atomRef2 ! ref to second atom |
---|
| 1728 | real(kind=sp) :: length ! the length |
---|
| 1729 | character(len=*) :: fmt ! format |
---|
| 1730 | character(len=20) :: temp |
---|
| 1731 | |
---|
| 1732 | temp = atomRef1//' '//adjustl(atomRef2) |
---|
| 1733 | |
---|
| 1734 | call xml_NewElement(xf, 'length') |
---|
| 1735 | call xml_AddAttribute(xf, 'id', id) |
---|
| 1736 | call xml_AddAttribute(xf, 'atomRefs2', temp) |
---|
| 1737 | call xml_AddPcdata(xf, str(length, fmt)) |
---|
| 1738 | call xml_EndElement(xf, 'length') |
---|
| 1739 | |
---|
| 1740 | END SUBROUTINE CMLLEN9SP |
---|
| 1741 | |
---|
| 1742 | |
---|
| 1743 | ! ------------------------------------------------- |
---|
| 1744 | ! 1. creates a DP <angle> element |
---|
| 1745 | ! ------------------------------------------------- |
---|
| 1746 | |
---|
| 1747 | SUBROUTINE CMLANG9DP(xf, id, atomRef1, atomRef2, atomRef3, angle, fmt) |
---|
| 1748 | implicit none |
---|
| 1749 | type(xmlf_t) :: xf |
---|
| 1750 | character(len=*) :: id ! angle id |
---|
| 1751 | character(len=*) :: atomRef1 ! ref to first atom |
---|
| 1752 | character(len=*) :: atomRef2 ! ref to second atom |
---|
| 1753 | character(len=*) :: atomRef3 ! ref to third atom |
---|
| 1754 | real(kind=dp) :: angle ! the angle |
---|
| 1755 | character(len=*) :: fmt ! format |
---|
| 1756 | character(len=20) :: temp |
---|
| 1757 | |
---|
| 1758 | temp = atomRef1//' '//adjustl(atomRef2)//' '//adjustl(atomRef3) |
---|
| 1759 | |
---|
| 1760 | call xml_NewElement(xf, 'angle') |
---|
| 1761 | call xml_AddAttribute(xf, 'id', id) |
---|
| 1762 | call xml_AddAttribute(xf, 'atomRefs3', temp) |
---|
| 1763 | call xml_AddPcdata(xf, str(angle, fmt)) |
---|
| 1764 | call xml_EndElement(xf, 'angle') |
---|
| 1765 | |
---|
| 1766 | END SUBROUTINE CMLANG9DP |
---|
| 1767 | |
---|
| 1768 | ! ------------------------------------------------- |
---|
| 1769 | ! 2. creates a SP <angle> element |
---|
| 1770 | ! ------------------------------------------------- |
---|
| 1771 | |
---|
| 1772 | SUBROUTINE CMLANG9SP(xf, id, atomRef1, atomRef2, atomRef3, angle, fmt) |
---|
| 1773 | implicit none |
---|
| 1774 | type(xmlf_t) :: xf |
---|
| 1775 | character(len=*) :: id ! angle id |
---|
| 1776 | character(len=*) :: atomRef1 ! ref to first atom |
---|
| 1777 | character(len=*) :: atomRef2 ! ref to second atom |
---|
| 1778 | character(len=*) :: atomRef3 ! ref to third atom |
---|
| 1779 | real(kind=sp) :: angle ! the angle |
---|
| 1780 | character(len=*) :: fmt ! format |
---|
| 1781 | character(len=20) :: temp |
---|
| 1782 | |
---|
| 1783 | temp = atomRef1//' '//adjustl(atomRef2)//' '//adjustl(atomRef3) |
---|
| 1784 | |
---|
| 1785 | call xml_NewElement(xf, 'angle') |
---|
| 1786 | call xml_AddAttribute(xf, 'id', id) |
---|
| 1787 | call xml_AddAttribute(xf, 'atomRefs3', temp) |
---|
| 1788 | call xml_AddPcdata(xf, str(angle, fmt)) |
---|
| 1789 | call xml_EndElement(xf, 'angle') |
---|
| 1790 | |
---|
| 1791 | END SUBROUTINE CMLANG9SP |
---|
| 1792 | |
---|
| 1793 | |
---|
| 1794 | ! ------------------------------------------------- |
---|
| 1795 | ! 1. creates a DP <torsion> element |
---|
| 1796 | ! ------------------------------------------------- |
---|
| 1797 | |
---|
| 1798 | SUBROUTINE CMLTOR9DP(xf, id, atomRef1, atomRef2, atomRef3, atomRef4, torsion, fmt) |
---|
| 1799 | implicit none |
---|
| 1800 | type(xmlf_t) :: xf |
---|
| 1801 | character(len=*) :: id ! torsion id |
---|
| 1802 | character(len=*) :: atomRef1 ! ref to first atom |
---|
| 1803 | character(len=*) :: atomRef2 ! ref to second atom |
---|
| 1804 | character(len=*) :: atomRef3 ! ref to third atom |
---|
| 1805 | character(len=*) :: atomRef4 ! ref to fourth atom |
---|
| 1806 | real(kind=dp) :: torsion ! the torsion |
---|
| 1807 | character(len=*) :: fmt ! format |
---|
| 1808 | character(len=20) :: temp |
---|
| 1809 | |
---|
| 1810 | temp = atomRef1//' '//adjustl(atomRef2)//' '//adjustl(atomRef3)//' '//adjustl(atomRef4) |
---|
| 1811 | |
---|
| 1812 | call xml_NewElement(xf, 'torsion') |
---|
| 1813 | call xml_AddAttribute(xf, 'id', id) |
---|
| 1814 | call xml_AddAttribute(xf, 'atomRefs4', temp) |
---|
| 1815 | call xml_AddPcdata(xf, str(torsion, fmt)) |
---|
| 1816 | call xml_EndElement(xf, 'torsion') |
---|
| 1817 | |
---|
| 1818 | END SUBROUTINE CMLTOR9DP |
---|
| 1819 | |
---|
| 1820 | ! ------------------------------------------------- |
---|
| 1821 | ! 2. creates a SP <torsion> element |
---|
| 1822 | ! ------------------------------------------------- |
---|
| 1823 | |
---|
| 1824 | SUBROUTINE CMLTOR9SP(xf, id, atomRef1, atomRef2, atomRef3, atomRef4, torsion, fmt) |
---|
| 1825 | implicit none |
---|
| 1826 | type(xmlf_t) :: xf |
---|
| 1827 | character(len=*) :: id ! torsion id |
---|
| 1828 | character(len=*) :: atomRef1 ! ref to first atom |
---|
| 1829 | character(len=*) :: atomRef2 ! ref to second atom |
---|
| 1830 | character(len=*) :: atomRef3 ! ref to third atom |
---|
| 1831 | character(len=*) :: atomRef4 ! ref to fourth atom |
---|
| 1832 | real(kind=sp) :: torsion ! the torsion |
---|
| 1833 | character(len=*) :: fmt ! format |
---|
| 1834 | character(len=20) :: temp |
---|
| 1835 | |
---|
| 1836 | temp = atomRef1//' '//adjustl(atomRef2)//' '//adjustl(atomRef3)//' '//adjustl(atomRef4) |
---|
| 1837 | |
---|
| 1838 | call xml_NewElement(xf, 'torsion') |
---|
| 1839 | call xml_AddAttribute(xf, 'id', id) |
---|
| 1840 | call xml_AddAttribute(xf, 'atomRefs4', temp) |
---|
| 1841 | call xml_AddPcdata(xf, str(torsion, fmt)) |
---|
| 1842 | call xml_EndElement(xf, 'torsion') |
---|
| 1843 | |
---|
| 1844 | END SUBROUTINE CMLTOR9SP |
---|
| 1845 | |
---|
| 1846 | end module m_cmlw |
---|