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#ifdef __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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*/ |
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typedef struct{ |
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double box[3]; |
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double rlist; |
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double rcut; |
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double rlistsq; |
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double rcutsq; |
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double rcut6; |
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double rrf; |
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double rt; |
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int natoms; |
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int usePBC; |
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int do_stress; |
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char ensemble[100]; |
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char mixingRule[100]; |
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} simtype; |
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#endif //__FSIMULATION |
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#endif //__C |
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#ifdef __FORTRAN90 |
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integer, parameter :: string_len = 100 |
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type, public :: simtype |
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PRIVATE |
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SEQUENCE |
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!! Periodic Box |
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real ( kind = dp ), dimension(3) :: box |
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!! List Cutoff |
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real ( kind = dp ) :: rlist = 0.0_dp |
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!! Radial cutoff |
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real ( kind = dp ) :: rcut = 0.0_dp |
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!! List cutoff squared |
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real ( kind = dp ) :: rlistsq = 0.0_dp |
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!! Radial Cutoff squared |
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real ( kind = dp ) :: rcutsq = 0.0_dp |
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!! Radial Cutoff^6 |
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real ( kind = dp ) :: rcut6 = 0.0_dp |
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!! Reaction Field sphere radius |
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real ( kind = dp ) :: rrf = 0.0_dp |
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!! Taper radius for dipole and reaction field switching function |
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real ( kind = dp ) :: rt = 0.0_dp |
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!! Number of particles on this processor |
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integer :: nLRparticles |
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!! Periodic Boundry Conditions |
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logical :: use_pbc |
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!! Calculate stress tensor and virial? |
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logical :: do_stress |
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!! Ensemble must be defined inside of C |
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character(len = string_len) :: ensemble |
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!! Mixing Rules must be defined inside of C |
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character(len = string_len) :: mixingRule |
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end type simtype |
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#endif |
