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#include "ForceFields.hpp" |
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#include "SimInfo.hpp" |
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#include "ReadWrite.hpp" |
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#include "AllIntegrator.hpp" |
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// this routine is defined in BASS_interface.cpp |
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extern void set_interface_stamps( MakeStamps* ms, Globals* g ); |
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SimSetup(); |
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~SimSetup(); |
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void setSimInfo( SimInfo* the_simnfo ) { simnfo = the_simnfo; } |
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void setSimInfo( SimInfo* the_info ) { info = the_info; } |
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void parseFile( char* fileName ); |
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void createSim( void ); |
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void finalInfoCheck( void ); |
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void initSystemCoords( void ); |
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void makeOutNames(void); |
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void makeIntegrator(void); |
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void initFortran(void); |
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void createFF( void ); |
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void compList( void ); |
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SimInfo* info; |
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int n_components; |
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int globalAtomIndex; |
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char force_field[100]; |
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char ensemble[100]; |