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! 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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is_LennardJones = (atp%is_LennardJones .ne. 0) |
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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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is_Charge = (atp%is_Charge .ne. 0) |
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is_Dipole = (atp%is_Dipole .ne. 0) |
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is_Quadrupole = (atp%is_Quadrupole .ne. 0) |
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call new_atype(ident, is_Directional, is_LennardJones, is_Electrostatic, & |
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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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– |
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end subroutine |
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end subroutine makeatype |
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! clears memory up |
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subroutine deleteAtypes() |
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use atype_module,ONLY: delete_atypes |
