| 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; |
