16 |
|
#define PI 3.14159265359 |
17 |
|
#define TWO_PI 6.28318530718 |
18 |
|
|
19 |
< |
Restraints::Restraints(int nMolInfo, double lambdaVal, double lambdaExp){ |
20 |
< |
nMol = nMolInfo; |
19 |
> |
Restraints::Restraints(double lambdaVal, double lambdaExp){ |
20 |
|
lambdaValue = lambdaVal; |
21 |
|
lambdaK = lambdaExp; |
22 |
|
|
171 |
|
|
172 |
|
factor = 1 - pow(lambdaValue, lambdaK); |
173 |
|
|
174 |
< |
for (i=0; i<nMol; i++){ |
174 |
> |
for (i=0; i<vecParticles.size(); i++){ |
175 |
|
if (vecParticles[i]->isDirectional()){ |
176 |
|
vecParticles[i]->getPos(pos); |
177 |
|
vecParticles[i]->getA(A); |
311 |
|
crystalIn.getline(inLine,999,'\n'); |
312 |
|
crystalIn.getline(inLine,999,'\n'); |
313 |
|
|
314 |
< |
for (i=0; i<nMol; i++) { |
314 |
> |
for (i=0; i<vecParticles.size(); i++) { |
315 |
|
crystalIn.getline(inLine,999,'\n'); |
316 |
|
token = strtok(inLine,delimit); |
317 |
|
token = strtok(NULL,delimit); |
366 |
|
// now we can read in the zAngle.ang file |
367 |
|
if (angleIn){ |
368 |
|
angleIn.getline(inLine,999,'\n'); |
369 |
< |
for (i=0; i<nMol; i++) { |
369 |
> |
for (i=0; i<vecParticles.size(); i++) { |
370 |
|
angleIn.getline(inLine,999,'\n'); |
371 |
|
token = strtok(inLine,delimit); |
372 |
|
strcpy(inValue,token); |
385 |
|
|
386 |
|
ofstream angleOut(zOutName); |
387 |
|
angleOut << "This file contains the omega values for the .eor file\n"; |
388 |
< |
for (i=0; i<nMol; i++) { |
388 |
> |
for (i=0; i<vecParticles.size(); i++) { |
389 |
|
angleOut << vecParticles[i]->getZangle() << "\n"; |
390 |
|
} |
391 |
|
return; |