| 1 |
|
#include <stdlib.h> |
| 2 |
|
#include <math.h> |
| 3 |
+ |
#include <string.h> |
| 4 |
|
|
| 5 |
|
#include "Atom.hpp" |
| 6 |
|
#include "SRI.hpp" |
| 141 |
|
double myVel[3]; |
| 142 |
|
double vScale[3][3]; |
| 143 |
|
|
| 144 |
+ |
// std::cerr << "velScaleB chi = " << chi << "\n"; |
| 145 |
+ |
|
| 146 |
|
for (i = 0; i < 3; i++ ) { |
| 147 |
|
for (j = 0; j < 3; j++ ) { |
| 148 |
|
vScale[i][j] = eta[i][j]; |
| 160 |
|
} |
| 161 |
|
|
| 162 |
|
void NPTf::getPosScale(double pos[3], double COM[3], |
| 163 |
< |
int index, double sc[3]){ |
| 163 |
> |
int index, double sc[3]){ |
| 164 |
|
int j; |
| 165 |
|
double rj[3]; |
| 166 |
|
|
| 215 |
|
if (scaleMat[i][i] < smallScale) smallScale = scaleMat[i][i]; |
| 216 |
|
} |
| 217 |
|
|
| 218 |
< |
if ((bigScale > 1.1) || (smallScale < 0.9)) { |
| 218 |
> |
if ((bigScale > 1.01) || (smallScale < 0.99)) { |
| 219 |
|
sprintf( painCave.errMsg, |
| 220 |
< |
"NPTf error: Attempting a Box scaling of more than 10 percent.\n" |
| 220 |
> |
"NPTf error: Attempting a Box scaling of more than 1 percent.\n" |
| 221 |
|
" Check your tauBarostat, as it is probably too small!\n\n" |
| 222 |
|
" scaleMat = [%lf\t%lf\t%lf]\n" |
| 223 |
|
" [%lf\t%lf\t%lf]\n" |
| 227 |
|
scaleMat[2][0],scaleMat[2][1],scaleMat[2][2]); |
| 228 |
|
painCave.isFatal = 1; |
| 229 |
|
simError(); |
| 230 |
< |
} else if (offDiagMax > 0.1) { |
| 230 |
> |
} else if (offDiagMax > 0.01) { |
| 231 |
|
sprintf( painCave.errMsg, |
| 232 |
< |
"NPTf error: Attempting an off-diagonal Box scaling of more than 10 percent.\n" |
| 232 |
> |
"NPTf error: Attempting an off-diagonal Box scaling of more than 1 percent.\n" |
| 233 |
|
" Check your tauBarostat, as it is probably too small!\n\n" |
| 234 |
|
" scaleMat = [%lf\t%lf\t%lf]\n" |
| 235 |
|
" [%lf\t%lf\t%lf]\n" |
| 290 |
|
conservedQuantity = totalEnergy + thermostat_kinetic + thermostat_potential + |
| 291 |
|
barostat_kinetic + barostat_potential; |
| 292 |
|
|
| 290 |
– |
// cout.width(8); |
| 291 |
– |
// cout.precision(8); |
| 292 |
– |
|
| 293 |
– |
// cerr << info->getTime() << "\t" << Energy << "\t" << thermostat_kinetic << |
| 294 |
– |
// "\t" << thermostat_potential << "\t" << barostat_kinetic << |
| 295 |
– |
// "\t" << barostat_potential << "\t" << conservedQuantity << endl; |
| 296 |
– |
|
| 293 |
|
return conservedQuantity; |
| 294 |
|
|
| 295 |
|
} |
| 296 |
|
|
| 297 |
< |
string NPTf::getAdditionalParameters(void){ |
| 302 |
< |
string parameters; |
| 303 |
< |
const int BUFFERSIZE = 2000; // size of the read buffer |
| 304 |
< |
char buffer[BUFFERSIZE]; |
| 297 |
> |
char* NPTf::getAdditionalParameters(void){ |
| 298 |
|
|
| 299 |
< |
sprintf(buffer,"\t%lf\t%lf;", chi, integralOfChidt); |
| 300 |
< |
parameters += buffer; |
| 299 |
> |
sprintf(addParamBuffer, |
| 300 |
> |
"\t%G\t%G;" |
| 301 |
> |
"\t%G\t%G\t%G;" |
| 302 |
> |
"\t%G\t%G\t%G;" |
| 303 |
> |
"\t%G\t%G\t%G;", |
| 304 |
> |
chi, integralOfChidt, |
| 305 |
> |
eta[0][0], eta[0][1], eta[0][2], |
| 306 |
> |
eta[1][0], eta[1][1], eta[1][2], |
| 307 |
> |
eta[2][0], eta[2][1], eta[2][2] |
| 308 |
> |
); |
| 309 |
|
|
| 310 |
< |
for(int i = 0; i < 3; i++){ |
| 310 |
< |
sprintf(buffer,"\t%lf\t%lf\t%lf;", eta[3*i], eta[3*i+1], eta[3*i+2]); |
| 311 |
< |
parameters += buffer; |
| 312 |
< |
} |
| 313 |
< |
|
| 314 |
< |
return parameters; |
| 315 |
< |
|
| 310 |
> |
return addParamBuffer; |
| 311 |
|
} |
