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 |
|
|