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PRIVATE |
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#define __FORTRAN90 |
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< |
#include "../headers/fsimulation.h" |
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> |
#include "fSimulation.h" |
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type (simtype), public :: thisSim |
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logical :: setSim = .false. |
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+ |
integer,public :: natoms |
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– |
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public :: getBox |
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public :: getRcut |
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public :: getRlist |
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public :: isPBC |
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public :: getStringLen |
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public :: returnMixingRules |
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+ |
public :: doStress |
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! public :: setRcut |
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interface getBox |
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end subroutine getRlist |
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< |
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< |
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> |
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pure function getNlocal() result(nlocal) |
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integer :: nlocal |
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nlocal = thisSim%nLRparticles |
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end function getNlocal |
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+ |
function doStress() result(do_stress) |
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+ |
logical :: do_stress |
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+ |
do_stress = thisSim%do_stress |
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+ |
end function doStress |
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function isEnsemble(this_ensemble) result(is_this_ensemble) |
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character(len = *) :: this_ensemble |
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< |
logical :: is_this_enemble |
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> |
logical :: is_this_ensemble |
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is_this_ensemble = .false. |
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if (this_ensemble == thisSim%ensemble) is_this_ensemble = .true. |
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end function isEnsemble |
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< |
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> |
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function returnEnsemble() result(thisEnsemble) |
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character (len = len(thisSim%ensemble)) :: thisEnsemble |
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thisEnsemble = thisSim%ensemble |
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pure function getStringLen() result (thislen) |
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integer :: thislen |
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thislen = string_len |
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< |
end function setStringLen |
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> |
end function getStringLen |
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end module simulation |
