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#ifdef __C |
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#ifdef __OPENMD_C |
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#ifndef __FSIMULATION |
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#define __FSIMULATION |
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/** This header provides dual access for the simulation structure between |
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fortran and C for the simtype structure. NOTE: Sequence of struct |
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components must match between C and fortran and in general be packed |
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double,int,char. |
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RealType,int,char. |
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*/ |
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typedef struct{ |
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double dielect; |
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int SIM_uses_PBC; |
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int SIM_uses_LJ; |
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int SIM_uses_sticky; |
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int SIM_uses_charges; |
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int SIM_uses_dipoles; |
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int SIM_uses_RF; |
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int SIM_uses_GB; |
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int SIM_uses_EAM; |
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int SIM_uses_DirectionalAtoms; |
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int SIM_uses_MetallicAtoms; |
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int SIM_uses_AtomicVirial; |
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int SIM_requires_SkipCorrection; |
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int SIM_requires_SelfCorrection; |
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} simtype; |
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#endif //__FSIMULATION |
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#endif //__C |
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#endif /*__FSIMULATION*/ |
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#endif /*__OPENMD_C*/ |
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#ifdef __FORTRAN90 |
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type, public :: simtype |
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PRIVATE |
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SEQUENCE |
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!! Dielectric Constant for reaction field |
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real ( kind = dp ) :: dielect = 0.0_dp |
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!! Periodic Boundry Conditions |
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logical :: SIM_uses_PBC |
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logical :: SIM_uses_LJ |
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logical :: SIM_uses_sticky |
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logical :: SIM_uses_charges |
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logical :: SIM_uses_dipoles |
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logical :: SIM_uses_RF |
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logical :: SIM_uses_GB |
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logical :: SIM_uses_EAM |
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end type simtype |
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type, public :: simtype |
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PRIVATE |
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SEQUENCE |
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!! Periodic Boundry Conditions |
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logical :: SIM_uses_PBC |
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logical :: SIM_uses_DirectionalAtoms |
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logical :: SIM_uses_MetallicAtoms |
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logical :: SIM_uses_AtomicVirial |
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logical :: SIM_requires_SkipCorrection |
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logical :: SIM_requires_SelfCorrection |
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end type simtype |
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#endif |
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