| 65 |
|
|
| 66 |
|
// position whole step |
| 67 |
|
|
| 68 |
< |
for( j=atomIndex; j<(atomIndex+3); j=j+3 ) { |
| 69 |
< |
rj[0] = pos[j]; |
| 70 |
< |
rj[1] = pos[j+1]; |
| 71 |
< |
rj[2] = pos[j+2]; |
| 68 |
> |
rj[0] = pos[atomIndex]; |
| 69 |
> |
rj[1] = pos[atomIndex+1]; |
| 70 |
> |
rj[2] = pos[atomIndex+2]; |
| 71 |
> |
|
| 72 |
> |
info->wrapVector(rj); |
| 73 |
|
|
| 74 |
< |
info->wrapVector(rj); |
| 75 |
< |
|
| 76 |
< |
pos[j] += dt * (vel[j] + eta*rj[0]); |
| 76 |
< |
pos[j+1] += dt * (vel[j+1] + eta*rj[1]); |
| 77 |
< |
pos[j+2] += dt * (vel[j+2] + eta*rj[2]); |
| 78 |
< |
} |
| 79 |
< |
|
| 80 |
< |
// Scale the box after all the positions have been moved: |
| 81 |
< |
|
| 82 |
< |
info->scaleBox(dt*eta); |
| 74 |
> |
pos[atomIndex] += dt * (vel[atomIndex] + eta*rj[0]); |
| 75 |
> |
pos[atomIndex+1] += dt * (vel[atomIndex+1] + eta*rj[1]); |
| 76 |
> |
pos[atomIndex+2] += dt * (vel[atomIndex+2] + eta*rj[2]); |
| 77 |
|
|
| 78 |
|
if( atoms[i]->isDirectional() ){ |
| 79 |
|
|
| 126 |
|
} |
| 127 |
|
|
| 128 |
|
} |
| 129 |
+ |
// Scale the box after all the positions have been moved: |
| 130 |
+ |
|
| 131 |
+ |
info->scaleBox(exp(dt*eta)); |
| 132 |
+ |
|
| 133 |
|
} |
| 134 |
|
|
| 135 |
|
void NPTi::moveB( void ){ |
