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; |
189 |
|
MPIcheckPoint(); |
190 |
|
#endif // is_mpi |
191 |
|
|
192 |
< |
ndf = this->getNDF(); |
193 |
< |
ndfRaw = this->getNDFraw(); |
192 |
> |
this->ndf = this->getNDF(); |
193 |
> |
this->ndfRaw = this->getNDFraw(); |
194 |
|
|
195 |
|
} |
196 |
|
|