# | Line 152 | Line 152 | void SimInfo::refreshSim(){ | |
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152 | fInfo.SIM_uses_LJ = useLJ; | |
153 | fInfo.SIM_uses_sticky = useSticky; | |
154 | //fInfo.SIM_uses_sticky = 0; | |
155 | < | //fInfo.SIM_uses_dipoles = useDipole; |
156 | < | fInfo.SIM_uses_dipoles = 0; |
155 | > | fInfo.SIM_uses_dipoles = useDipole; |
156 | > | //fInfo.SIM_uses_dipoles = 0; |
157 | //fInfo.SIM_uses_RF = useReactionField; | |
158 | fInfo.SIM_uses_RF = 0; | |
159 | fInfo.SIM_uses_GB = useGB; | |
# | Line 163 | Line 163 | void SimInfo::refreshSim(){ | |
163 | ||
164 | isError = 0; | |
165 | ||
166 | – | // fInfo; |
167 | – | // n_atoms; |
168 | – | // identArray; |
169 | – | // n_exclude; |
170 | – | // excludes; |
171 | – | // nGlobalExcludes; |
172 | – | // globalExcludes; |
173 | – | // isError; |
174 | – | |
166 | setFsimulation( &fInfo, &n_atoms, identArray, &n_exclude, excl, | |
167 | < | &nGlobalExcludes, globalExcludes, &isError ); |
167 | > | &nGlobalExcludes, globalExcludes, molMembershipArray, |
168 | > | &isError ); |
169 | ||
170 | if( isError ){ | |
171 | ||
# | Line 189 | Line 181 | void SimInfo::refreshSim(){ | |
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 |
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