72 |
|
parseFile(mdfile, stamps, globals); |
73 |
|
|
74 |
|
//create the force field |
75 |
< |
ForceFiled* ff = ForceFiledFactory::getInstance()->createForceField(globals->getForceField()); |
75 |
> |
ForceFiled* ff = ForceFieldFactory::getInstance()->createForceField(globals->getForceField()); |
76 |
|
|
77 |
|
//create SimModel |
78 |
|
model = new SimInfo(); |
80 |
|
//gather parameters |
81 |
|
gatherParameters(model); |
82 |
|
|
83 |
– |
|
84 |
– |
|
83 |
|
//divide the molecules and determine the global index of molecules |
84 |
|
|
85 |
|
//create the molecules |
103 |
|
} |
104 |
|
|
105 |
|
#ifdef IS_MPI |
106 |
< |
void SimCreator::mpiMolDivide() { |
106 |
> |
void SimCreator::mpiMolDivide(){ |
107 |
> |
|
108 |
> |
mpiSim = new mpiSimulation(info); |
109 |
|
|
110 |
+ |
mpiSim->divideLabor(); |
111 |
|
|
112 |
+ |
strcpy(checkPointMsg, "Passed nlocal consistency check."); |
113 |
+ |
MPIcheckPoint(); |
114 |
|
} |
112 |
– |
|
115 |
|
#endif |
116 |
+ |
|
117 |
+ |
Molecule* SimCreator::createMolecule() { |
118 |
+ |
Molecule* mol = new Molecule(); |
119 |
+ |
|
120 |
+ |
|
121 |
+ |
//create atoms |
122 |
+ |
mol->addAtom(); |
123 |
+ |
|
124 |
+ |
//create rigid bodies |
125 |
+ |
createRigidBody(mol); |
126 |
+ |
|
127 |
+ |
//create bonds |
128 |
+ |
|
129 |
+ |
|
130 |
+ |
|
131 |
+ |
} |
132 |
+ |
|
133 |
|
} //end namespace oopse |