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(); |