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gezelter |
1948 |
! provide interface for c calls.... |
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subroutine makeatype(atp, status) |
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use atype_module, ONLY: new_atype |
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#define __FORTRAN90 |
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#include "types/AtomTypeProperties.h" |
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type(AtomTypeProperties), intent(in) :: atp |
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integer, intent(inout) :: status |
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integer :: ident |
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logical :: is_Directional, is_LennardJones, is_Electrostatic |
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gezelter |
2086 |
logical :: is_Charge, is_Dipole, is_Quadrupole |
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logical :: is_Sticky, is_GayBerne, is_EAM, is_Shape, is_FLARB |
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gezelter |
1948 |
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ident = atp%ident |
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is_Directional = (atp%is_Directional .ne. 0) |
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is_LennardJones = (atp%is_LennardJones .ne. 0) |
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gezelter |
2086 |
is_Electrostatic = ((atp%is_Charge .ne. 0) .or. (atp%is_Dipole .ne. 0)) & |
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.or. (atp%is_Quadrupole .ne. 0) |
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gezelter |
1948 |
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is_Charge = (atp%is_Charge .ne. 0) |
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is_Dipole = (atp%is_Dipole .ne. 0) |
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gezelter |
2086 |
is_Quadrupole = (atp%is_Quadrupole .ne. 0) |
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gezelter |
1948 |
is_Sticky = (atp%is_Sticky .ne. 0) |
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is_GayBerne = (atp%is_GayBerne .ne. 0) |
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is_EAM = (atp%is_EAM .ne. 0) |
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is_Shape = (atp%is_Shape .ne. 0) |
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is_FLARB = (atp%is_FLARB .ne. 0) |
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call new_atype(ident, is_Directional, is_LennardJones, is_Electrostatic, & |
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gezelter |
2086 |
is_Charge, is_Dipole, is_Quadrupole, is_Sticky, is_GayBerne, is_EAM, & |
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is_Shape, is_FLARB, status) |
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gezelter |
1948 |
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end subroutine |
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chuckv |
2169 |
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!clears memory up |
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subroutine deleteAtypes() |
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use atype_module,ONLY: delete_atypes |
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call delete_atypes() |
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end subroutine deleteatypes |
