39 |
|
} |
40 |
|
} |
41 |
|
|
42 |
+ |
|
43 |
+ |
if( theInfo->useInitXSstate ){ |
44 |
|
// retrieve eta array from simInfo if it exists |
45 |
|
data = info->getProperty(ETAVALUE_ID); |
46 |
|
if(data){ |
47 |
|
etaValue = dynamic_cast<DoubleArrayData*>(data); |
48 |
< |
|
48 |
> |
|
49 |
|
if(etaValue){ |
50 |
< |
etaArray = etaValue->getData(); |
51 |
< |
|
52 |
< |
for(i = 0; i < 3; i++){ |
53 |
< |
for (j = 0; j < 3; j++){ |
54 |
< |
eta[i][j] = etaArray[3*i+j]; |
55 |
< |
oldEta[i][j] = eta[i][j]; |
56 |
< |
} |
57 |
< |
} |
56 |
< |
|
50 |
> |
etaArray = etaValue->getData(); |
51 |
> |
|
52 |
> |
for(i = 0; i < 3; i++){ |
53 |
> |
for (j = 0; j < 3; j++){ |
54 |
> |
eta[i][j] = etaArray[3*i+j]; |
55 |
> |
oldEta[i][j] = eta[i][j]; |
56 |
> |
} |
57 |
> |
} |
58 |
|
} |
59 |
|
} |
60 |
+ |
} |
61 |
|
|
62 |
|
} |
63 |
|
|
210 |
|
if (scaleMat[i][i] < smallScale) smallScale = scaleMat[i][i]; |
211 |
|
} |
212 |
|
|
213 |
< |
if ((bigScale > 1.1) || (smallScale < 0.9)) { |
213 |
> |
if ((bigScale > 1.01) || (smallScale < 0.99)) { |
214 |
|
sprintf( painCave.errMsg, |
215 |
< |
"NPTf error: Attempting a Box scaling of more than 10 percent.\n" |
215 |
> |
"NPTf error: Attempting a Box scaling of more than 1 percent.\n" |
216 |
|
" Check your tauBarostat, as it is probably too small!\n\n" |
217 |
|
" scaleMat = [%lf\t%lf\t%lf]\n" |
218 |
|
" [%lf\t%lf\t%lf]\n" |
222 |
|
scaleMat[2][0],scaleMat[2][1],scaleMat[2][2]); |
223 |
|
painCave.isFatal = 1; |
224 |
|
simError(); |
225 |
< |
} else if (offDiagMax > 0.1) { |
225 |
> |
} else if (offDiagMax > 0.01) { |
226 |
|
sprintf( painCave.errMsg, |
227 |
< |
"NPTf error: Attempting an off-diagonal Box scaling of more than 10 percent.\n" |
227 |
> |
"NPTf error: Attempting an off-diagonal Box scaling of more than 1 percent.\n" |
228 |
|
" Check your tauBarostat, as it is probably too small!\n\n" |
229 |
|
" scaleMat = [%lf\t%lf\t%lf]\n" |
230 |
|
" [%lf\t%lf\t%lf]\n" |
285 |
|
conservedQuantity = totalEnergy + thermostat_kinetic + thermostat_potential + |
286 |
|
barostat_kinetic + barostat_potential; |
287 |
|
|
286 |
– |
// cout.width(8); |
287 |
– |
// cout.precision(8); |
288 |
– |
|
289 |
– |
// cerr << info->getTime() << "\t" << Energy << "\t" << thermostat_kinetic << |
290 |
– |
// "\t" << thermostat_potential << "\t" << barostat_kinetic << |
291 |
– |
// "\t" << barostat_potential << "\t" << conservedQuantity << endl; |
292 |
– |
|
288 |
|
return conservedQuantity; |
289 |
|
|
290 |
|
} |
294 |
|
const int BUFFERSIZE = 2000; // size of the read buffer |
295 |
|
char buffer[BUFFERSIZE]; |
296 |
|
|
297 |
< |
sprintf(buffer,"\t%f\t%f;", chi, integralOfChidt); |
297 |
> |
sprintf(buffer,"\t%G\t%G;", chi, integralOfChidt); |
298 |
|
parameters += buffer; |
299 |
|
|
300 |
|
for(int i = 0; i < 3; i++){ |
301 |
< |
sprintf(buffer,"\t%g\t%g\t%g;", eta[3*i], eta[3*i+1], eta[3*i+2]); |
301 |
> |
sprintf(buffer,"\t%G\t%G\t%G;", eta[i][0], eta[i][1], eta[i][2]); |
302 |
|
parameters += buffer; |
303 |
|
} |
304 |
|
|