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#ifdef __OPENMD_C |
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#ifndef __FFORCEOPTIONS |
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#define __FFORCEOPTIONS |
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#define GEOMETRIC_MIXING_RULE 1 |
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#define ARITHMETIC_MIXING_RULE 2 |
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#define CUBIC_MIXING_RULE 3 |
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#define HHG_MIXING_RULE 4 |
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typedef struct{ |
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int DistanceMixingRule; |
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int EnergyMixingRule; |
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RealType vdw12scale; |
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RealType vdw13scale; |
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RealType vdw14scale; |
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RealType electrostatic12scale; |
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RealType electrostatic13scale; |
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RealType electrostatic14scale; |
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RealType GayBerneMu; |
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RealType GayBerneNu; |
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} ForceOptions; |
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#endif |
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#endif /*__OPENMD_C*/ |
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|
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#ifdef __FORTRAN90 |
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INTEGER, PARAMETER:: GEOMETRIC_MIXING_RULE = 1 |
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INTEGER, PARAMETER:: ARITHMETIC_MIXING_RULE = 2 |
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INTEGER, PARAMETER:: CUBIC_MIXING_RULE = 3 |
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INTEGER, PARAMETER:: HHG_MIXING_RULE = 4 |
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|
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type :: ForceOptions |
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SEQUENCE |
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integer :: DistanceMixingRule |
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integer :: EnergyMixingRule |
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real(kind=dp) :: vdw12scale |
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real(kind=dp) :: vdw13scale |
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real(kind=dp) :: vdw14scale |
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real(kind=dp) :: electrostatic12scale |
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real(kind=dp) :: electrostatic13scale |
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real(kind=dp) :: electrostatic14scale |
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real(kind=dp) :: GayBerneMu |
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real(kind=dp) :: GayBerneNu |
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end type ForceOptions |
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#endif |
