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m_wcml_lattice.F90
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m_wcml_lattice.F90
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!
! This file is AUTOGENERATED
! To update, edit m_wcml_lattice.m4 and regenerate
module m_wcml_lattice
!FIXME: unimplemented bits:
! periodicity of latticevectors ...
! conversion between lattices & crystals ...
! <lattice> can also contain xtal coords or a <matrix>
use fox_m_fsys_realtypes, only: sp, dp
use FoX_wxml, only: xmlf_t
#ifndef DUMMYLIB
use FoX_wxml, only: xml_NewElement, xml_EndElement
use FoX_wxml, only: xml_AddAttribute, xml_AddCharacters
! Fix for pgi, requires this explicitly:
use m_wxml_overloads
#endif
implicit none
private
character(len=*), parameter :: U_ANGSTR = "units:angstrom"
character(len=*), parameter :: U_DEGREE = "units:degree"
interface cmlAddCrystal
module procedure cmlAddCrystalSP
module procedure cmlAddCrystalDP
end interface
interface cmlAddLattice
module procedure cmlAddLatticeSP
module procedure cmlAddLatticeDP
end interface
public :: cmlAddCrystal
public :: cmlAddLattice
contains
subroutine cmlAddCrystalsp(xf, a, b, c, alpha, beta, gamma, z,&
id, title, dictref, convention, lenunits, angunits, spaceGroup, lenfmt, angfmt)
type(xmlf_t), intent(inout) :: xf
real(kind=sp), intent(in) :: a, b, c
real(kind=sp), intent(in) :: alpha
real(kind=sp), intent(in) :: beta
real(kind=sp), intent(in) :: gamma
integer, intent(in), optional :: z
character(len=*), intent(in), optional :: id
character(len=*), intent(in), optional :: title
character(len=*), intent(in), optional :: dictref
character(len=*), intent(in), optional :: convention
character(len=*), intent(in), optional :: lenunits
character(len=*), intent(in), optional :: angunits
character(len=*), intent(in), optional :: spaceGroup
character(len=*), intent(in), optional :: lenfmt
character(len=*), intent(in), optional :: angfmt
#ifndef DUMMYLIB
call xml_NewElement(xf=xf, name="crystal")
if (present(id)) call xml_AddAttribute(xf, "id", id)
if (present(title)) call xml_AddAttribute(xf, "title", title)
if (present(dictref)) call xml_AddAttribute(xf, "dictRef", dictRef)
if (present(convention)) call xml_AddAttribute(xf, "convention", convention)
if (present(z)) call xml_AddAttribute(xf, "z", z)
call xml_NewElement(xf=xf, name="cellParameter")
call xml_AddAttribute(xf=xf, name="latticeType", value="real")
call xml_AddAttribute(xf=xf, name="parameterType", value="length")
if (present(lenunits)) then
call xml_AddAttribute(xf=xf, name="units", value=lenunits)
else
call xml_AddAttribute(xf=xf, name="units", value=U_ANGSTR)
endif
call xml_AddCharacters(xf=xf, chars=(/a, b, c/), fmt=lenfmt)
call xml_EndElement(xf=xf, name="cellParameter")
call xml_NewElement(xf=xf, name="cellParameter")
call xml_AddAttribute(xf=xf, name="latticeType", value="real")
call xml_AddAttribute(xf=xf, name="parameterType", value="angle")
if (present(angunits)) then
call xml_AddAttribute(xf=xf, name="units", value=angunits)
else
call xml_AddAttribute(xf=xf, name="units", value=U_DEGREE)
endif
call xml_AddCharacters(xf=xf, chars=(/alpha, beta, gamma/), fmt=angfmt)
call xml_EndElement(xf=xf, name="cellParameter")
if (present(spaceGroup)) then
call xml_NewElement(xf, "symmetry")
call xml_AddAttribute(xf, "spaceGroup", spaceGroup)
call xml_EndElement(xf, "symmetry")
endif
call xml_EndElement(xf, "crystal")
#endif
end subroutine cmlAddCrystalsp
subroutine cmlAddLatticesp(xf, cell, units, title, id, dictref, convention, latticeType, spaceType, fmt)
type(xmlf_t), intent(inout) :: xf
real(kind=sp), intent(in) :: cell(3,3)
character(len=*), intent(in), optional :: units
character(len=*), intent(in), optional :: id
character(len=*), intent(in), optional :: title
character(len=*), intent(in), optional :: dictref
character(len=*), intent(in), optional :: convention
character(len=*), intent(in), optional :: latticeType
character(len=*), intent(in), optional :: spaceType
character(len=*), intent(in), optional :: fmt
#ifndef DUMMYLIB
integer :: i
call xml_NewElement(xf, "lattice")
if (present(id)) call xml_AddAttribute(xf, "id", id)
if (present(title)) call xml_AddAttribute(xf, "title", title)
if (present(dictref)) call xml_AddAttribute(xf, "dictRef", dictref)
if (present(convention)) call xml_AddAttribute(xf, "convention", convention)
if (present(latticeType)) call xml_AddAttribute(xf, "latticeType", latticeType)
if (present(spaceType)) call xml_AddAttribute(xf, "spaceType", spaceType)
do i = 1,3
call xml_NewElement(xf, "latticeVector")
if (present(units)) then
call xml_AddAttribute(xf, "units", units)
else
call xml_AddAttribute(xf, "units", U_ANGSTR)
endif
call xml_AddAttribute(xf, "dictRef", "cml:latticeVector")
call xml_AddCharacters(xf, cell(:,i), fmt)
call xml_EndElement(xf, "latticeVector")
enddo
call xml_EndElement(xf, "lattice")
#endif
end subroutine cmlAddLatticesp
subroutine cmlAddCrystaldp(xf, a, b, c, alpha, beta, gamma, z,&
id, title, dictref, convention, lenunits, angunits, spaceGroup, lenfmt, angfmt)
type(xmlf_t), intent(inout) :: xf
real(kind=dp), intent(in) :: a, b, c
real(kind=dp), intent(in) :: alpha
real(kind=dp), intent(in) :: beta
real(kind=dp), intent(in) :: gamma
integer, intent(in), optional :: z
character(len=*), intent(in), optional :: id
character(len=*), intent(in), optional :: title
character(len=*), intent(in), optional :: dictref
character(len=*), intent(in), optional :: convention
character(len=*), intent(in), optional :: lenunits
character(len=*), intent(in), optional :: angunits
character(len=*), intent(in), optional :: spaceGroup
character(len=*), intent(in), optional :: lenfmt
character(len=*), intent(in), optional :: angfmt
#ifndef DUMMYLIB
call xml_NewElement(xf=xf, name="crystal")
if (present(id)) call xml_AddAttribute(xf, "id", id)
if (present(title)) call xml_AddAttribute(xf, "title", title)
if (present(dictref)) call xml_AddAttribute(xf, "dictRef", dictRef)
if (present(convention)) call xml_AddAttribute(xf, "convention", convention)
if (present(z)) call xml_AddAttribute(xf, "z", z)
call xml_NewElement(xf=xf, name="cellParameter")
call xml_AddAttribute(xf=xf, name="latticeType", value="real")
call xml_AddAttribute(xf=xf, name="parameterType", value="length")
if (present(lenunits)) then
call xml_AddAttribute(xf=xf, name="units", value=lenunits)
else
call xml_AddAttribute(xf=xf, name="units", value=U_ANGSTR)
endif
call xml_AddCharacters(xf=xf, chars=(/a, b, c/), fmt=lenfmt)
call xml_EndElement(xf=xf, name="cellParameter")
call xml_NewElement(xf=xf, name="cellParameter")
call xml_AddAttribute(xf=xf, name="latticeType", value="real")
call xml_AddAttribute(xf=xf, name="parameterType", value="angle")
if (present(angunits)) then
call xml_AddAttribute(xf=xf, name="units", value=angunits)
else
call xml_AddAttribute(xf=xf, name="units", value=U_DEGREE)
endif
call xml_AddCharacters(xf=xf, chars=(/alpha, beta, gamma/), fmt=angfmt)
call xml_EndElement(xf=xf, name="cellParameter")
if (present(spaceGroup)) then
call xml_NewElement(xf, "symmetry")
call xml_AddAttribute(xf, "spaceGroup", spaceGroup)
call xml_EndElement(xf, "symmetry")
endif
call xml_EndElement(xf, "crystal")
#endif
end subroutine cmlAddCrystaldp
subroutine cmlAddLatticedp(xf, cell, units, title, id, dictref, convention, latticeType, spaceType, fmt)
type(xmlf_t), intent(inout) :: xf
real(kind=dp), intent(in) :: cell(3,3)
character(len=*), intent(in), optional :: units
character(len=*), intent(in), optional :: id
character(len=*), intent(in), optional :: title
character(len=*), intent(in), optional :: dictref
character(len=*), intent(in), optional :: convention
character(len=*), intent(in), optional :: latticeType
character(len=*), intent(in), optional :: spaceType
character(len=*), intent(in), optional :: fmt
#ifndef DUMMYLIB
integer :: i
call xml_NewElement(xf, "lattice")
if (present(id)) call xml_AddAttribute(xf, "id", id)
if (present(title)) call xml_AddAttribute(xf, "title", title)
if (present(dictref)) call xml_AddAttribute(xf, "dictRef", dictref)
if (present(convention)) call xml_AddAttribute(xf, "convention", convention)
if (present(latticeType)) call xml_AddAttribute(xf, "latticeType", latticeType)
if (present(spaceType)) call xml_AddAttribute(xf, "spaceType", spaceType)
do i = 1,3
call xml_NewElement(xf, "latticeVector")
if (present(units)) then
call xml_AddAttribute(xf, "units", units)
else
call xml_AddAttribute(xf, "units", U_ANGSTR)
endif
call xml_AddAttribute(xf, "dictRef", "cml:latticeVector")
call xml_AddCharacters(xf, cell(:,i), fmt)
call xml_EndElement(xf, "latticeVector")
enddo
call xml_EndElement(xf, "lattice")
#endif
end subroutine cmlAddLatticedp
end module m_wcml_lattice