| 33 |
|
eta = 0.0; |
| 34 |
|
oldEta = 0.0; |
| 35 |
|
|
| 36 |
< |
// retrieve eta from simInfo if |
| 37 |
< |
data = info->getProperty(ETAVALUE_ID); |
| 38 |
< |
if(data){ |
| 39 |
< |
etaValue = dynamic_cast<DoubleArrayData*>(data); |
| 40 |
< |
|
| 41 |
< |
if(etaValue){ |
| 42 |
< |
etaArray = etaValue->getData(); |
| 43 |
< |
eta = etaArray[0]; |
| 44 |
< |
oldEta = eta; |
| 36 |
> |
if( theInfo->useInitXSstate ){ |
| 37 |
> |
// retrieve eta from simInfo if |
| 38 |
> |
data = info->getProperty(ETAVALUE_ID); |
| 39 |
> |
if(data){ |
| 40 |
> |
etaValue = dynamic_cast<DoubleArrayData*>(data); |
| 41 |
> |
|
| 42 |
> |
if(etaValue){ |
| 43 |
> |
etaArray = etaValue->getData(); |
| 44 |
> |
eta = etaArray[0]; |
| 45 |
> |
oldEta = eta; |
| 46 |
> |
} |
| 47 |
|
} |
| 48 |
|
} |
| 47 |
– |
|
| 49 |
|
} |
| 50 |
|
|
| 51 |
|
template<typename T> NPTi<T>::~NPTi() { |
| 70 |
|
(p_convert*NkBT*tb2)); |
| 71 |
|
} |
| 72 |
|
|
| 73 |
+ |
template<typename T> void NPTi<T>::calcVelScale(void) { |
| 74 |
+ |
vScale = chi + eta; |
| 75 |
+ |
} |
| 76 |
+ |
|
| 77 |
|
template<typename T> void NPTi<T>::getVelScaleA(double sc[3], double vel[3]) { |
| 78 |
|
int i; |
| 79 |
|
|
| 80 |
< |
for(i=0; i<3; i++) sc[i] = vel[i] * ( chi + eta ); |
| 80 |
> |
for(i=0; i<3; i++) sc[i] = vel[i] * vScale; |
| 81 |
|
} |
| 82 |
|
|
| 83 |
|
template<typename T> void NPTi<T>::getVelScaleB(double sc[3], int index ){ |
| 84 |
|
int i; |
| 85 |
|
|
| 86 |
< |
for(i=0; i<3; i++) sc[i] = oldVel[index*3 + i] * ( chi + eta ); |
| 86 |
> |
for(i=0; i<3; i++) sc[i] = oldVel[index*3 + i] * vScale; |
| 87 |
|
} |
| 88 |
|
|
| 89 |
|
|
| 163 |
|
const int BUFFERSIZE = 2000; // size of the read buffer |
| 164 |
|
char buffer[BUFFERSIZE]; |
| 165 |
|
|
| 166 |
< |
sprintf(buffer,"\t%g\t%g;", chi, integralOfChidt); |
| 166 |
> |
sprintf(buffer,"\t%G\t%G;", chi, integralOfChidt); |
| 167 |
|
parameters += buffer; |
| 168 |
|
|
| 169 |
< |
sprintf(buffer,"\t%g\t0\t0;", eta); |
| 169 |
> |
sprintf(buffer,"\t%G\t0\t0;", eta); |
| 170 |
|
parameters += buffer; |
| 171 |
|
|
| 172 |
< |
sprintf(buffer,"\t0\t%g\t0;", eta); |
| 172 |
> |
sprintf(buffer,"\t0\t%G\t0;", eta); |
| 173 |
|
parameters += buffer; |
| 174 |
|
|
| 175 |
< |
sprintf(buffer,"\t0\t0\t%g;", eta); |
| 175 |
> |
sprintf(buffer,"\t0\t0\t%G;", eta); |
| 176 |
|
parameters += buffer; |
| 177 |
|
|
| 178 |
|
return parameters; |
