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#ifndef __SIMSETUP_H__ |
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#define __SIMSETUP_H__ |
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#include <string> |
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#include "StringUtils.hpp" |
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#include "MakeStamps.hpp" |
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#include "Globals.hpp" |
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#include "ForceFields.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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string getPrefix(const string& str ){ |
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string prefix = str; |
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int pos; |
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pos = prefix.rfind("."); |
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return prefix.substr(0, pos); |
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}; |
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class SimSetup{ |
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public: |
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void parseFile( char* fileName ); |
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void createSim( void ); |
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private: |
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#ifdef IS_MPI |
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#endif //is_mpi |
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void initFromBass( void ); |
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void initFromMetaDataFile( void ); |
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void makeMolecules( void ); |
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void makeElement( double x, double y, double z ); |
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