45 |
|
int calcStress; |
46 |
|
|
47 |
|
|
48 |
< |
fullStep_ = info_->dt; |
49 |
< |
halfStep_ = 0.5 * fullStep_; |
48 |
> |
dt_ = info_->dt; |
49 |
> |
dt2_ = 0.5 * dt_; |
50 |
|
|
51 |
|
readyCheck(); |
52 |
|
|
87 |
|
#endif // is_mpi |
88 |
|
|
89 |
|
while (info_->getTime() < runTime) { |
90 |
< |
difference = info_->getTime() + fullStep_ - currStatus; |
90 |
> |
difference = info_->getTime() + dt_ - currStatus; |
91 |
|
|
92 |
|
if (difference > 0 || fabs(difference) < 1e - 4) { |
93 |
|
calcPot = 1; |
98 |
|
notify() |
99 |
|
integrateStep(calcPot, calcStress); |
100 |
|
|
101 |
< |
info_->incrTime(fullStep_); |
101 |
> |
info_->incrTime(dt_); |
102 |
|
|
103 |
|
//notify after integratreStep |
104 |
|
notify(); |
144 |
|
delete statOut; |
145 |
|
} |
146 |
|
|
147 |
< |
void VelocityVerletIntegrator::integrateStep() { } |
147 |
> |
void VelocityVerletIntegrator::integrateStep() { |
148 |
|
|
149 |
+ |
moveA(); |
150 |
+ |
calcForce(bool needPotential, bool needStress); |
151 |
+ |
moveB(); |
152 |
+ |
} |
153 |
|
|
154 |
+ |
|
155 |
|
void VelocityVerletIntegrator::thermalize() { |
156 |
|
|
157 |
|
if (!info__->have_target_temp) { |