220 |
|
if( c_is_constrained ){ |
221 |
|
for(i = 0; i < n_loops; i++){ |
222 |
|
|
223 |
+ |
if (!strcasecmp( entry_plug->ensemble, "NVT")) |
224 |
+ |
myES->NoseHooverNVT( dt , tStats->getKinetic() ); |
225 |
+ |
|
226 |
|
// fill R, V, and F arrays and RATTLE in fortran |
227 |
|
|
228 |
|
for( j=0; j<c_natoms; j++ ){ |
279 |
|
Fz[j] = c_atoms[j]->getFz(); |
280 |
|
} |
281 |
|
|
282 |
+ |
|
283 |
|
v_constrain_b_( dt, c_natoms, c_mass, Rx, Ry, Rz, Vx, Vy, Vz, |
284 |
|
Fx, Fy, Fz, |
285 |
|
kE, c_n_constrained, c_constrained_dsqr, |
297 |
|
c_atoms[j]->set_vz(Vz[j]); |
298 |
|
} |
299 |
|
|
300 |
+ |
if (!strcasecmp( entry_plug->ensemble, "NVT")) |
301 |
+ |
myES->NoseHooverNVT( dt , tStats->getKinetic() ); |
302 |
+ |
|
303 |
+ |
if (!strcasecmp( entry_plug->ensemble, "NPT") ) |
304 |
+ |
myES->NoseHooverAndersonNPT( dt, |
305 |
+ |
tStats->getKinetic(), |
306 |
+ |
tStats->getPressure()); |
307 |
+ |
|
308 |
|
time = i + 1; |
309 |
|
|
310 |
|
if( entry_plug->setTemp ){ |
324 |
|
} |
325 |
|
else{ |
326 |
|
for(i = 0; i < n_loops; i++){ |
327 |
< |
|
327 |
> |
|
328 |
> |
if (!strcasecmp( entry_plug->ensemble, "NVT")) |
329 |
> |
myES->NoseHooverNVT( dt , tStats->getKinetic() ); |
330 |
> |
|
331 |
|
move_a( dt ); |
332 |
|
|
333 |
|
// calculate the forces |
338 |
|
|
339 |
|
move_b( dt ); |
340 |
|
|
341 |
+ |
if (!strcasecmp( entry_plug->ensemble, "NVT")) |
342 |
+ |
myES->NoseHooverNVT( dt , tStats->getKinetic() ); |
343 |
+ |
|
344 |
+ |
if (!strcasecmp( entry_plug->ensemble, "NPT") ) |
345 |
+ |
myES->NoseHooverAndersonNPT( dt, |
346 |
+ |
tStats->getKinetic(), |
347 |
+ |
tStats->getPressure()); |
348 |
+ |
|
349 |
|
time = i + 1; |
350 |
|
|
351 |
|
if( entry_plug->setTemp ){ |