| 96 |
|
|
| 97 |
|
} |
| 98 |
|
|
| 99 |
< |
SimInfo* SimCreator::createSim(const std::string & mdFileName, bool loadInitCoords) { |
| 99 |
> |
SimInfo* SimCreator::createSim(const std::string & mdFileName, |
| 100 |
> |
bool loadInitCoords) { |
| 101 |
|
|
| 102 |
|
MakeStamps * stamps = new MakeStamps(); |
| 103 |
|
|
| 107 |
|
parseFile(mdFileName, stamps, simParams); |
| 108 |
|
|
| 109 |
|
//create the force field |
| 110 |
< |
ForceField * ff = ForceFieldFactory::getInstance()->createForceField( |
| 111 |
< |
simParams->getForceField()); |
| 110 |
> |
ForceField * ff = ForceFieldFactory::getInstance() |
| 111 |
> |
->createForceField(simParams->getForceField()); |
| 112 |
|
|
| 113 |
|
if (ff == NULL) { |
| 114 |
< |
sprintf(painCave.errMsg, "ForceField Factory can not create %s force field\n", |
| 114 |
> |
sprintf(painCave.errMsg, |
| 115 |
> |
"ForceField Factory can not create %s force field\n", |
| 116 |
|
simParams->getForceField()); |
| 117 |
|
painCave.isFatal = 1; |
| 118 |
|
simError(); |