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#include <string> |
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#include <vector> |
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< |
#include "Atom.hpp" |
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< |
#include "RigidBody.hpp" |
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< |
#include "Molecule.hpp" |
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< |
#include "Exclude.hpp" |
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< |
#include "SkipList.hpp" |
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< |
#include "AbstractClasses.hpp" |
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< |
#include "MakeStamps.hpp" |
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< |
#include "SimState.hpp" |
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< |
#include "Restraints.hpp" |
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> |
#include "primitives/Atom.hpp" |
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> |
#include "primitives/RigidBody.hpp" |
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> |
#include "primitives/Molecule.hpp" |
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> |
#include "brains/Exclude.hpp" |
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> |
#include "brains/SkipList.hpp" |
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> |
#include "primitives/AbstractClasses.hpp" |
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> |
#include "types/MakeStamps.hpp" |
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> |
#include "brains/SimState.hpp" |
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> |
#include "restraints/Restraints.hpp" |
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#define __C |
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< |
#include "fSimulation.h" |
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< |
#include "fortranWrapDefines.hpp" |
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< |
#include "GenericData.hpp" |
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> |
#include "brains/fSimulation.h" |
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> |
#include "utils/GenericData.hpp" |
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//#include "Minimizer.hpp" |
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< |
//#include "OOPSEMinimizer.hpp" |
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> |
//#include "minimizers/OOPSEMinimizer.hpp" |
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double roundMe( double x ); |
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// sets the internal function pointer to fortran. |
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void setInternal( setFortranSim_TD fSetup, |
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setFortranBox_TD fBox, |
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notifyFortranCutOff_TD fCut){ |
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setFsimulation = fSetup; |
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setFortranBoxSize = fBox; |
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notifyFortranCutOffs = fCut; |
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} |
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int getNDF(); |
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int getNDFraw(); |
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void calcBoxL(); |
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double calcMaxCutOff(); |
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// private function to initialize the fortran side of the simulation |
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setFortranSim_TD setFsimulation; |
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setFortranBox_TD setFortranBoxSize; |
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notifyFortranCutOff_TD notifyFortranCutOffs; |
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//Addtional Properties of SimInfo |
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map<string, GenericData*> properties; |
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void getFortranGroupArrays(SimInfo* info, |
