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#define __C |
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#include "brains/fSimulation.h" |
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#include "UseTheForce/fortranWrapDefines.hpp" |
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#include "utils/GenericData.hpp" |
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int usePBC; // whether we use periodic boundry conditions. |
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int useLJ; |
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int useSticky; |
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int useDirectionalAtoms; |
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int useLennardJones; |
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int useElectrostatics; |
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int useCharges; |
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int useDipoles; |
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int useReactionField; |
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int useGB; |
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int useSticky; |
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int useGayBerne; |
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int useEAM; |
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int useShapes; |
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int useFLARB; |
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int useReactionField; |
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bool haveCutoffGroups; |
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bool useInitXSstate; |
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double orthoTolerance; |
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string finalName; // the name of the eor file to be written |
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string sampleName; // the name of the dump file to be written |
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string statusName; // the name of the stat file to be written |
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string zAngleName; // the name of the ang file to be written |
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int seed; //seed for random number generator |
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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, |
