146 |
|
|
147 |
|
|
148 |
|
template<typename T> void Integrator<T>::integrate(void){ |
149 |
– |
int i, j; // loop counters |
149 |
|
|
150 |
|
double runTime = info->run_time; |
151 |
|
double sampleTime = info->sampleTime; |
160 |
|
double currReset; |
161 |
|
|
162 |
|
int calcPot, calcStress; |
164 |
– |
int isError; |
163 |
|
|
164 |
|
tStats = new Thermo(info); |
165 |
|
statOut = new StatWriter(info); |
166 |
|
dumpOut = new DumpWriter(info); |
167 |
|
|
168 |
|
atoms = info->atoms; |
171 |
– |
DirectionalAtom* dAtom; |
169 |
|
|
170 |
|
dt = info->dt; |
171 |
|
dt2 = 0.5 * dt; |
402 |
|
} |
403 |
|
|
404 |
|
template<typename T> void Integrator<T>::constrainA(){ |
405 |
< |
int i, j, k; |
405 |
> |
int i, j; |
406 |
|
int done; |
407 |
|
double posA[3], posB[3]; |
408 |
|
double velA[3], velB[3]; |
546 |
|
} |
547 |
|
|
548 |
|
template<typename T> void Integrator<T>::constrainB(void){ |
549 |
< |
int i, j, k; |
549 |
> |
int i, j; |
550 |
|
int done; |
551 |
|
double posA[3], posB[3]; |
552 |
|
double velA[3], velB[3]; |
555 |
|
int a, b, ax, ay, az, bx, by, bz; |
556 |
|
double rma, rmb; |
557 |
|
double dx, dy, dz; |
558 |
< |
double rabsq, pabsq, rvab; |
562 |
< |
double diffsq; |
558 |
> |
double rvab; |
559 |
|
double gab; |
560 |
|
int iteration; |
561 |
|
|