30 |
|
unsigned int n_bends; // number of bends |
31 |
|
unsigned int n_torsions; // number of torsions |
32 |
|
unsigned int n_oriented; // number of of atoms with orientation |
33 |
+ |
unsigned int ndf; // number of actual degrees of freedom |
34 |
+ |
unsigned int ndfRaw; // number of settable degrees of freedom |
35 |
|
|
36 |
|
unsigned int setTemp; // boolean to set the temperature at each sampleTime |
37 |
|
|
41 |
|
double dielectric; // the dielectric of the medium for reaction field |
42 |
|
|
43 |
|
int n_exclude; // the # of pairs excluded from long range forces |
44 |
< |
Exclude* excludes; // the pairs themselves |
44 |
> |
Exclude** excludes; // the pairs themselves |
45 |
|
|
46 |
|
int nGlobalExcludes; |
47 |
|
int* globalExcludes; // same as above, but these guys participate in |
104 |
|
setFortranBoxSize = fBox; |
105 |
|
} |
106 |
|
|
107 |
+ |
int getNDF(); |
108 |
+ |
int getNDFraw(); |
109 |
+ |
|
110 |
+ |
void setBox( double newBox[3] ); |
111 |
+ |
void getBox( double theBox[3] ); |
112 |
+ |
|
113 |
|
private: |
114 |
|
|
115 |
|
// private function to initialize the fortran side of the simulation |