39 |
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double dielectric; // the dielectric of the medium for reaction field |
40 |
|
|
41 |
|
int n_exclude; // the # of pairs excluded from long range forces |
42 |
< |
Exclude* excludes; // the pairs themselves |
42 |
> |
Exclude** excludes; // the pairs themselves |
43 |
|
|
44 |
|
int nGlobalExcludes; |
45 |
|
int* globalExcludes; // same as above, but these guys participate in |
102 |
|
setFortranBoxSize = fBox; |
103 |
|
} |
104 |
|
|
105 |
+ |
void setBox( double newBox[3] ); |
106 |
+ |
void getBox( double theBox[3] ); |
107 |
+ |
|
108 |
|
private: |
109 |
|
|
110 |
|
// private function to initialize the fortran side of the simulation |