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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 "Minimizer.hpp" |
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//#include "OOPSEMinimizer.hpp" |
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< |
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< |
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> |
class OOPSEMinimizer; |
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class SimInfo{ |
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public: |
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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 useDipole; |
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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 useEAM; |
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char mixingRule[100]; // the mixing rules for Lennard jones/van der walls |
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BaseIntegrator *the_integrator; // the integrator of the simulation |
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OOPSEMinimizer* the_minimizer; // the energy minimizer |
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bool has_minimizer; |
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char finalName[300]; // the name of the eor file to be written |
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char sampleName[300]; // the name of the dump file to be written |
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char statusName[300]; // the name of the stat file to be written |
