68 |
|
|
69 |
|
SRI** theArray; |
70 |
|
for (int i = 0; i < nMols; i++){ |
71 |
< |
theArray = (SRI * *) molecules[i].getMyBonds(); |
71 |
> |
|
72 |
> |
theArray = (SRI * *) molecules[i].getMyBonds(); |
73 |
|
for (int j = 0; j < molecules[i].getNBonds(); j++){ |
74 |
|
constrained = theArray[j]->is_constrained(); |
75 |
|
|
115 |
|
} |
116 |
|
} |
117 |
|
|
118 |
+ |
|
119 |
|
if (nConstrained > 0){ |
120 |
|
isConstrained = 1; |
121 |
|
|
137 |
|
} |
138 |
|
|
139 |
|
|
140 |
< |
// save oldAtoms to check for lode balanceing later on. |
140 |
> |
// save oldAtoms to check for lode balancing later on. |
141 |
|
|
142 |
|
oldAtoms = nAtoms; |
143 |
|
|
182 |
|
|
183 |
|
calcForce(1, 1); |
184 |
|
|
185 |
+ |
//temp test |
186 |
+ |
tStats->getPotential(); |
187 |
+ |
|
188 |
|
if (nConstrained){ |
189 |
|
preMove(); |
190 |
|
constrainA(); |
267 |
|
MPIcheckPoint(); |
268 |
|
#endif // is_mpi |
269 |
|
} |
265 |
– |
|
266 |
– |
|
267 |
– |
// write the last frame |
268 |
– |
dumpOut->writeDump(info->getTime()); |
270 |
|
|
271 |
|
delete dumpOut; |
272 |
|
delete statOut; |