| 1 |
< |
/* |
| 1 |
> |
/* |
| 2 |
|
* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
| 3 |
|
* |
| 4 |
|
* The University of Notre Dame grants you ("Licensee") a |
| 178 |
|
|
| 179 |
|
//move the reference center of mass to (0,0,0) and adjust the reference coordinate |
| 180 |
|
//of the integrabel objects |
| 181 |
< |
for(int i = 0; i < nIntegrableObjects; i++) |
| 182 |
< |
refCoords[i] -= refMolCom; |
| 181 |
> |
for(int i = 0; i < nIntegrableObjects; i++) |
| 182 |
> |
refCoords[i] -= refMolCom; |
| 183 |
|
} |
| 184 |
|
|
| 185 |
|
double getAtomMass(const std::string& at, ForceField* myFF) { |