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root/group/trunk/OOPSE-4/src/UseTheForce/fForceOptions.h
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Comparing trunk/OOPSE-4/src/UseTheForce/fForceOptions.h (file contents):
Revision 2759 by tim, Wed May 17 21:51:42 2006 UTC vs.
Revision 2787 by gezelter, Mon Jun 5 18:24:45 2006 UTC

# Line 4 | Line 4
4  
5   #define GEOMETRIC_MIXING_RULE  1
6   #define ARITHMETIC_MIXING_RULE 2
7 + #define CUBIC_MIXING_RULE 3
8 + #define HHG_MIXING_RULE 4
9  
10   typedef  struct{
11    int DistanceMixingRule;
12    int EnergyMixingRule;
13    RealType vdw14scale;
14    RealType electrostatic14scale;  
15 +  RealType GayBerneMu;  
16 +  RealType GayBerneNu;  
17   } ForceOptions;
18  
19  
# Line 20 | Line 24 | typedef  struct{
24  
25    INTEGER, PARAMETER:: GEOMETRIC_MIXING_RULE  = 1
26    INTEGER, PARAMETER:: ARITHMETIC_MIXING_RULE = 2
27 +  INTEGER, PARAMETER:: CUBIC_MIXING_RULE = 3
28 +  INTEGER, PARAMETER:: HHG_MIXING_RULE = 4
29  
30    type :: ForceOptions
31      SEQUENCE
# Line 27 | Line 33 | typedef  struct{
33      integer :: EnergyMixingRule
34      real(kind=dp) :: vdw14scale
35      real(kind=dp) :: electrostatic14scale
36 +    real(kind=dp) :: GayBerneMu
37 +    real(kind=dp) :: GayBerneNu
38    end type ForceOptions
39  
40   #endif

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