73 |
|
|
74 |
|
constrained = theArray[j]->is_constrained(); |
75 |
|
|
76 |
– |
std::cerr << "Is the folowing bond constrained \n"; |
77 |
– |
theArray[j]->printMe(); |
78 |
– |
|
76 |
|
if(constrained){ |
80 |
– |
|
81 |
– |
std::cerr << "Yes\n"; |
77 |
|
|
78 |
|
dummy_plug = theArray[j]->get_constraint(); |
79 |
|
temp_con[nConstrained].set_a( dummy_plug->get_a() ); |
83 |
|
nConstrained++; |
84 |
|
constrained = 0; |
85 |
|
} |
91 |
– |
else std::cerr << "No.\n"; |
86 |
|
} |
87 |
|
|
88 |
|
theArray = (SRI**) molecules[i].getMyBends(); |
220 |
|
integrateStep( calcPot, calcStress ); |
221 |
|
|
222 |
|
currTime += dt; |
223 |
+ |
info->setTime(currTime); |
224 |
|
|
225 |
|
if( info->setTemp ){ |
226 |
|
if( currTime >= currThermal ){ |
264 |
|
preMove(); |
265 |
|
moveA(); |
266 |
|
if( nConstrained ) constrainA(); |
267 |
+ |
|
268 |
+ |
|
269 |
+ |
#ifdef IS_MPI |
270 |
+ |
strcpy( checkPointMsg, "Succesful moveA\n" ); |
271 |
+ |
MPIcheckPoint(); |
272 |
+ |
#endif // is_mpi |
273 |
+ |
|
274 |
|
|
275 |
|
// calc forces |
276 |
|
|
277 |
|
myFF->doForces(calcPot,calcStress); |
278 |
|
|
279 |
+ |
#ifdef IS_MPI |
280 |
+ |
strcpy( checkPointMsg, "Succesful doForces\n" ); |
281 |
+ |
MPIcheckPoint(); |
282 |
+ |
#endif // is_mpi |
283 |
+ |
|
284 |
+ |
|
285 |
|
// finish the velocity half step |
286 |
|
|
287 |
|
moveB(); |
288 |
|
if( nConstrained ) constrainB(); |
289 |
< |
|
289 |
> |
|
290 |
> |
#ifdef IS_MPI |
291 |
> |
strcpy( checkPointMsg, "Succesful moveB\n" ); |
292 |
> |
MPIcheckPoint(); |
293 |
> |
#endif // is_mpi |
294 |
> |
|
295 |
> |
|
296 |
|
} |
297 |
|
|
298 |
|
|