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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 "MakeStamps.hpp" |
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#include "Globals.hpp" |
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#include "ForceFields.hpp" |
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#include "ReadWrite.hpp" |
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#include "AllIntegrator.hpp" |
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using namespace std; |
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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; |
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string suffix; |
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int pos; |
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pos = str.rfind("."); |
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if (pos >= 0) { |
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prefix = str.substr(0, pos); |
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suffix = str.substr(pos, str.size()); |
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// leave .bass there in case we've reverted to old habits |
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if (!strcasecmp(suffix.c_str()), ".md") || !strcasecmp(suffix.c_str(), ".bass")) |
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return prefix; |
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else |
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return str; |
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} else |
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return str; |
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}; |
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class SimSetup{ |
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public: |
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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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