| 34 |
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#include "brains/SimInfo.hpp" |
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#include "primitives/Molecule.hpp" |
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#include "UseTheForce/doForces_interface.h" |
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#include "UseTheForce/notifyCutoffs_interface.h" |
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#include "utils/MemoryUtils.hpp" |
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#include "utils/simError.h" |
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setupFortranSim(); |
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|
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//setup fortran force field |
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/** @deprecate */ |
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int isError = 0; |
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initFortranFF( &fInfo_.SIM_uses_RF , &isError ); |
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if(isError){ |
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sprintf( painCave.errMsg, |
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"ForceField error: There was an error initializing the forceField in fortran.\n" ); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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|
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|
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setupCutoff(); |
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|
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//notify fortran whether reaction field is used or not. It is deprecated now |
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//int isError = 0; |
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//initFortranFF( &useReactionField, &isError ); |
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|
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//if(isError){ |
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// sprintf( painCave.errMsg, |
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// "SimCreator::initFortran() error: There was an error initializing the forceField in fortran.\n" ); |
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// painCave.isFatal = 1; |
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// simError(); |
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//} |
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|
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calcNdf(); |
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calcNdfRaw(); |
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calcNdfTrans(); |
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return properties_.getPropertyByName(propName); |
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} |
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|
| 808 |
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void SimInfo::setSnapshotManager(SnapshotManager* sman) { |
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sman_ = sman; |
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|
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Molecule* mol; |
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RigidBody* rb; |
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Atom* atom; |
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SimInfo::MoleculeIterator mi; |
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Molecule::RigidBodyIterator rbIter; |
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Molecule::AtomIterator atomIter;; |
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|
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for (mol = beginMolecule(mi); mol != NULL; mol = nextMolecule(mi)) { |
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|
| 820 |
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for (atom = mol->beginAtom(atomIter); atom != NULL; atom = mol->nextAtom(atomIter)) { |
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atom->setSnapshotManager(sman_); |
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} |
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|
| 824 |
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for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) { |
| 825 |
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rb->setSnapshotManager(sman_); |
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} |
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} |
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|
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} |
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std::ostream& operator <<(ostream& o, SimInfo& info) { |
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