| 129 |
|
simtype fInfo; |
| 130 |
|
int isError; |
| 131 |
|
int* excl; |
| 132 |
+ |
|
| 133 |
+ |
fInfo.rrf = 0.0; |
| 134 |
+ |
fInfo.rt = 0.0; |
| 135 |
+ |
fInfo.dielect = 0.0; |
| 136 |
|
|
| 137 |
|
fInfo.box[0] = box_x; |
| 138 |
|
fInfo.box[1] = box_y; |
| 140 |
|
|
| 141 |
|
fInfo.rlist = rList; |
| 142 |
|
fInfo.rcut = rCut; |
| 139 |
– |
fInfo.rrf = ecr; |
| 140 |
– |
fInfo.rt = ecr - est; |
| 141 |
– |
fInfo.dielect = dielectric; |
| 143 |
|
|
| 144 |
+ |
if( useDipole ){ |
| 145 |
+ |
fInfo.rrf = ecr; |
| 146 |
+ |
fInfo.rt = ecr - est; |
| 147 |
+ |
if( useReactionField )fInfo.dielect = dielectric; |
| 148 |
+ |
} |
| 149 |
+ |
|
| 150 |
|
fInfo.SIM_uses_PBC = usePBC; |
| 151 |
|
//fInfo.SIM_uses_LJ = 0; |
| 152 |
|
fInfo.SIM_uses_LJ = useLJ; |
| 163 |
|
|
| 164 |
|
isError = 0; |
| 165 |
|
|
| 159 |
– |
// fInfo; |
| 160 |
– |
// n_atoms; |
| 161 |
– |
// identArray; |
| 162 |
– |
// n_exclude; |
| 163 |
– |
// excludes; |
| 164 |
– |
// nGlobalExcludes; |
| 165 |
– |
// globalExcludes; |
| 166 |
– |
// isError; |
| 167 |
– |
|
| 166 |
|
setFsimulation( &fInfo, &n_atoms, identArray, &n_exclude, excl, |
| 167 |
< |
&nGlobalExcludes, globalExcludes, &isError ); |
| 167 |
> |
&nGlobalExcludes, globalExcludes, molMembershipArray, |
| 168 |
> |
&isError ); |
| 169 |
|
|
| 170 |
|
if( isError ){ |
| 171 |
|
|
| 181 |
|
MPIcheckPoint(); |
| 182 |
|
#endif // is_mpi |
| 183 |
|
|
| 184 |
< |
ndf = this->getNDF(); |
| 185 |
< |
ndfRaw = this->getNDFraw(); |
| 184 |
> |
this->ndf = this->getNDF(); |
| 185 |
> |
this->ndfRaw = this->getNDFraw(); |
| 186 |
|
|
| 187 |
|
} |
| 188 |
|
|
