71 |
|
if (worldRank == 0) { |
72 |
|
#endif // is_mpi |
73 |
|
|
74 |
– |
simParams->initalize(); |
74 |
|
set_interface_stamps(stamps, simParams); |
75 |
|
|
76 |
|
#ifdef IS_MPI |
95 |
|
|
96 |
|
} |
97 |
|
|
98 |
< |
SimInfo* SimCreator::createSim(const std::string & mdFileName, bool loadInitCoords) { |
98 |
> |
SimInfo* SimCreator::createSim(const std::string & mdFileName, |
99 |
> |
bool loadInitCoords) { |
100 |
|
|
101 |
|
MakeStamps * stamps = new MakeStamps(); |
102 |
|
|
106 |
|
parseFile(mdFileName, stamps, simParams); |
107 |
|
|
108 |
|
//create the force field |
109 |
< |
ForceField * ff = ForceFieldFactory::getInstance()->createForceField( |
110 |
< |
simParams->getForceField()); |
109 |
> |
ForceField * ff = ForceFieldFactory::getInstance() |
110 |
> |
->createForceField(simParams->getForceField()); |
111 |
|
|
112 |
|
if (ff == NULL) { |
113 |
< |
sprintf(painCave.errMsg, "ForceField Factory can not create %s force field\n", |
114 |
< |
simParams->getForceField()); |
113 |
> |
sprintf(painCave.errMsg, |
114 |
> |
"ForceField Factory can not create %s force field\n", |
115 |
> |
simParams->getForceField().c_str()); |
116 |
|
painCave.isFatal = 1; |
117 |
|
simError(); |
118 |
|
} |
603 |
|
//invalid initial coordinate file |
604 |
|
sprintf(painCave.errMsg, |
605 |
|
"Initial configuration file %s should at least contain one frame\n", |
606 |
< |
simParams->getInitialConfig()); |
606 |
> |
simParams->getInitialConfig().c_str()); |
607 |
|
painCave.isFatal = 1; |
608 |
|
simError(); |
609 |
|
} |