25 |
|
if (info->the_integrator != NULL){ |
26 |
|
delete info->the_integrator; |
27 |
|
} |
28 |
< |
info->the_integrator = this; |
29 |
< |
|
28 |
> |
|
29 |
|
nAtoms = info->n_atoms; |
30 |
|
|
31 |
|
// check for constraints |
176 |
|
// initialize the forces before the first step |
177 |
|
|
178 |
|
calcForce(1, 1); |
179 |
+ |
|
180 |
+ |
if (nConstrained){ |
181 |
+ |
preMove(); |
182 |
+ |
constrainA(); |
183 |
+ |
calcForce(1, 1); |
184 |
+ |
constrainB(); |
185 |
+ |
} |
186 |
|
|
187 |
|
if (info->setTemp){ |
188 |
|
thermalize(); |
296 |
|
int i, j; |
297 |
|
DirectionalAtom* dAtom; |
298 |
|
double Tb[3], ji[3]; |
293 |
– |
double A[3][3], I[3][3]; |
294 |
– |
double angle; |
299 |
|
double vel[3], pos[3], frc[3]; |
300 |
|
double mass; |
301 |
|
|
331 |
|
for (j = 0; j < 3; j++) |
332 |
|
ji[j] += (dt2 * Tb[j]) * eConvert; |
333 |
|
|
334 |
< |
// use the angular velocities to propagate the rotation matrix a |
331 |
< |
// full time step |
332 |
< |
|
333 |
< |
dAtom->getA(A); |
334 |
< |
dAtom->getI(I); |
335 |
< |
|
336 |
< |
// rotate about the x-axis |
337 |
< |
angle = dt2 * ji[0] / I[0][0]; |
338 |
< |
this->rotate(1, 2, angle, ji, A); |
339 |
< |
|
340 |
< |
// rotate about the y-axis |
341 |
< |
angle = dt2 * ji[1] / I[1][1]; |
342 |
< |
this->rotate(2, 0, angle, ji, A); |
343 |
< |
|
344 |
< |
// rotate about the z-axis |
345 |
< |
angle = dt * ji[2] / I[2][2]; |
346 |
< |
this->rotate(0, 1, angle, ji, A); |
347 |
< |
|
348 |
< |
// rotate about the y-axis |
349 |
< |
angle = dt2 * ji[1] / I[1][1]; |
350 |
< |
this->rotate(2, 0, angle, ji, A); |
351 |
< |
|
352 |
< |
// rotate about the x-axis |
353 |
< |
angle = dt2 * ji[0] / I[0][0]; |
354 |
< |
this->rotate(1, 2, angle, ji, A); |
334 |
> |
this->rotationPropagation( dAtom, ji ); |
335 |
|
|
336 |
|
dAtom->setJ(ji); |
357 |
– |
dAtom->setA(A); |
337 |
|
} |
338 |
|
} |
339 |
|
|
645 |
|
painCave.isFatal = 1; |
646 |
|
simError(); |
647 |
|
} |
648 |
+ |
} |
649 |
+ |
|
650 |
+ |
template<typename T> void Integrator<T>::rotationPropagation |
651 |
+ |
( DirectionalAtom* dAtom, double ji[3] ){ |
652 |
+ |
|
653 |
+ |
double angle; |
654 |
+ |
double A[3][3], I[3][3]; |
655 |
+ |
|
656 |
+ |
// use the angular velocities to propagate the rotation matrix a |
657 |
+ |
// full time step |
658 |
+ |
|
659 |
+ |
dAtom->getA(A); |
660 |
+ |
dAtom->getI(I); |
661 |
+ |
|
662 |
+ |
// rotate about the x-axis |
663 |
+ |
angle = dt2 * ji[0] / I[0][0]; |
664 |
+ |
this->rotate( 1, 2, angle, ji, A ); |
665 |
+ |
|
666 |
+ |
// rotate about the y-axis |
667 |
+ |
angle = dt2 * ji[1] / I[1][1]; |
668 |
+ |
this->rotate( 2, 0, angle, ji, A ); |
669 |
+ |
|
670 |
+ |
// rotate about the z-axis |
671 |
+ |
angle = dt * ji[2] / I[2][2]; |
672 |
+ |
this->rotate( 0, 1, angle, ji, A); |
673 |
+ |
|
674 |
+ |
// rotate about the y-axis |
675 |
+ |
angle = dt2 * ji[1] / I[1][1]; |
676 |
+ |
this->rotate( 2, 0, angle, ji, A ); |
677 |
+ |
|
678 |
+ |
// rotate about the x-axis |
679 |
+ |
angle = dt2 * ji[0] / I[0][0]; |
680 |
+ |
this->rotate( 1, 2, angle, ji, A ); |
681 |
+ |
|
682 |
+ |
dAtom->setA( A ); |
683 |
|
} |
684 |
|
|
685 |
|
template<typename T> void Integrator<T>::rotate(int axes1, int axes2, |