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#include "UseTheForce/ForceField.hpp" |
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#include "utils/PropertyMap.hpp" |
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#include "utils/LocalIndexManager.hpp" |
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#include "nonbonded/SwitchingFunction.hpp" |
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//another nonsense macro declaration |
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#define __OPENMD_C |
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using namespace std; |
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namespace OpenMD{ |
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– |
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enum CutoffMethod { |
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HARD, |
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SWITCHING_FUNCTION, |
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private: |
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/** fill up the simtype struct*/ |
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void setupSimType(); |
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/** fill up the simtype struct and other simulation-related variables */ |
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> |
void setupSimVariables(); |
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/** |
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* Setup Fortran Simulation |
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*/ |
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void setupFortranSim(); |
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/** Figure out the cutoff radius */ |
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void setupCutoffRadius(); |
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/** Figure out the cutoff method */ |
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void setupCutoffMethod(); |
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/** Figure out the switching radius */ |
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void setupSwitchingRadius(); |
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> |
/** Figure out the cutoff radius and cutoff method */ |
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> |
void setupCutoffs(); |
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> |
/** Figure out the switching radius and polynomial type for the switching function */ |
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void setupSwitching(); |
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> |
/** Figure out the simulation variables associated with electrostatics */ |
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> |
void setupElectrostatics(); |
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/** Figure out the neighbor list skin thickness */ |
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void setupSkinThickness(); |
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/** Figure out which polynomial type to use for the switching function */ |
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void setupSwitchingFunction(); |
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> |
void setupNeighborlists(); |
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/** Determine if we need to accumulate the simulation box dipole */ |
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void setupAccumulateBoxDipole(); |
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RealType listRadius_; /**< Verlet neighbor list radius */ |
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RealType skinThickness_; /**< Verlet neighbor list skin thickness */ |
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CutoffMethod cutoffMethod_; /**< Cutoff Method for most non-bonded interactions */ |
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SwitchingFunctionType sft_; /**< Type of switching function in use */ |
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bool fortranInitialized_; /** flag to indicate whether the fortran side is initialized */ |
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