| 25 |
|
if (info->the_integrator != NULL){ |
| 26 |
|
delete info->the_integrator; |
| 27 |
|
} |
| 28 |
< |
|
| 28 |
> |
|
| 29 |
|
nAtoms = info->n_atoms; |
| 30 |
|
|
| 31 |
|
// check for constraints |
| 158 |
|
double currThermal; |
| 159 |
|
double currStatus; |
| 160 |
|
double currReset; |
| 161 |
< |
|
| 161 |
> |
|
| 162 |
|
int calcPot, calcStress; |
| 163 |
|
|
| 164 |
|
tStats = new Thermo(info); |
| 179 |
|
if (nConstrained){ |
| 180 |
|
preMove(); |
| 181 |
|
constrainA(); |
| 182 |
< |
calcForce(1, 1); |
| 182 |
> |
calcForce(1, 1); |
| 183 |
|
constrainB(); |
| 184 |
|
} |
| 185 |
|
|
| 198 |
|
statOut->writeStat(info->getTime()); |
| 199 |
|
|
| 200 |
|
|
| 201 |
– |
|
| 201 |
|
#ifdef IS_MPI |
| 202 |
|
strcpy(checkPointMsg, "The integrator is ready to go."); |
| 203 |
|
MPIcheckPoint(); |
| 226 |
|
} |
| 227 |
|
|
| 228 |
|
if (info->getTime() >= currStatus){ |
| 229 |
< |
statOut->writeStat(info->getTime()); |
| 230 |
< |
calcPot = 0; |
| 229 |
> |
statOut->writeStat(info->getTime()); |
| 230 |
> |
calcPot = 0; |
| 231 |
|
calcStress = 0; |
| 232 |
|
currStatus += statusTime; |
| 233 |
< |
} |
| 233 |
> |
} |
| 234 |
|
|
| 235 |
|
if (info->resetIntegrator){ |
| 236 |
|
if (info->getTime() >= currReset){ |
| 365 |
|
if (atoms[i]->isDirectional()){ |
| 366 |
|
dAtom = (DirectionalAtom *) atoms[i]; |
| 367 |
|
|
| 368 |
< |
// get and convert the torque to body frame |
| 368 |
> |
// get and convert the torque to body frame |
| 369 |
|
|
| 370 |
|
dAtom->getTrq(Tb); |
| 371 |
|
dAtom->lab2Body(Tb); |
| 657 |
|
|
| 658 |
|
dAtom->getA(A); |
| 659 |
|
dAtom->getI(I); |
| 660 |
< |
|
| 661 |
< |
// rotate about the x-axis |
| 660 |
> |
|
| 661 |
> |
// rotate about the x-axis |
| 662 |
|
angle = dt2 * ji[0] / I[0][0]; |
| 663 |
< |
this->rotate( 1, 2, angle, ji, A ); |
| 664 |
< |
|
| 663 |
> |
this->rotate( 1, 2, angle, ji, A ); |
| 664 |
> |
|
| 665 |
|
// rotate about the y-axis |
| 666 |
|
angle = dt2 * ji[1] / I[1][1]; |
| 667 |
|
this->rotate( 2, 0, angle, ji, A ); |
| 668 |
< |
|
| 668 |
> |
|
| 669 |
|
// rotate about the z-axis |
| 670 |
|
angle = dt * ji[2] / I[2][2]; |
| 671 |
|
this->rotate( 0, 1, angle, ji, A); |
| 672 |
< |
|
| 672 |
> |
|
| 673 |
|
// rotate about the y-axis |
| 674 |
|
angle = dt2 * ji[1] / I[1][1]; |
| 675 |
|
this->rotate( 2, 0, angle, ji, A ); |
| 676 |
< |
|
| 676 |
> |
|
| 677 |
|
// rotate about the x-axis |
| 678 |
|
angle = dt2 * ji[0] / I[0][0]; |
| 679 |
|
this->rotate( 1, 2, angle, ji, A ); |
| 680 |
< |
|
| 681 |
< |
dAtom->setA( A ); |
| 680 |
> |
|
| 681 |
> |
dAtom->setA( A ); |
| 682 |
|
} |
| 683 |
|
|
| 684 |
|
template<typename T> void Integrator<T>::rotate(int axes1, int axes2, |
| 746 |
|
} |
| 747 |
|
} |
| 748 |
|
|
| 749 |
< |
// rotate the Rotation matrix acording to: |
| 749 |
> |
// rotate the Rotation matrix acording to: |
| 750 |
|
// A[][] = A[][] * transpose(rot[][]) |
| 751 |
|
|
| 752 |
|
|
| 775 |
|
template<typename T> double Integrator<T>::getConservedQuantity(void){ |
| 776 |
|
return tStats->getTotalE(); |
| 777 |
|
} |
| 778 |
+ |
template<typename T> string Integrator<T>::getAdditionalParameters(void){ |
| 779 |
+ |
//By default, return a null string |
| 780 |
+ |
//The reason we use string instead of char* is that if we use char*, we will |
| 781 |
+ |
//return a pointer point to local variable which might cause problem |
| 782 |
+ |
return string(); |
| 783 |
+ |
} |
