| 141 |
|
mol = info_->nextMolecule(i)) { |
| 142 |
|
for (atom = mol->beginFluctuatingCharge(j); atom != NULL; |
| 143 |
|
atom = mol->nextFluctuatingCharge(j)) { |
| 144 |
< |
|
| 145 |
< |
cvel = atom->getFlucQVel(); |
| 146 |
< |
cfrc = atom->getFlucQFrc(); |
| 147 |
< |
cmass = atom->getChargeMass(); |
| 148 |
< |
|
| 144 |
> |
|
| 145 |
|
randomForce = randNumGen_.randNorm(0, variance_ ); |
| 146 |
|
atom->addFlucQFrc(randomForce); |
| 147 |
|
|
| 149 |
|
// required is at the full step: v(t + h), while we have |
| 150 |
|
// initially the velocity at the half step: v(t + h/2). We |
| 151 |
|
// need to iterate to converge the friction force vector. |
| 152 |
< |
|
| 152 |
> |
|
| 153 |
|
// this is the velocity at the half-step: |
| 154 |
< |
|
| 154 |
> |
|
| 155 |
|
cvel = atom->getFlucQVel(); |
| 156 |
< |
|
| 156 |
> |
|
| 157 |
|
// estimate velocity at full-step using everything but |
| 158 |
|
// friction forces: |
| 159 |
|
|
| 160 |
|
cfrc = atom->getFlucQFrc(); |
| 161 |
+ |
cmass = atom->getChargeMass(); |
| 162 |
|
velStep = cvel + dt2_ * cfrc / cmass; |
| 163 |
< |
|
| 163 |
> |
|
| 164 |
|
frictionForce = 0.0; |
| 165 |
+ |
|
| 166 |
|
//iteration starts here: |
| 167 |
|
|
| 168 |
|
for (int k = 0; k < maxIterNum_; k++) { |
