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#include "ReadWrite.hpp" |
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// this routine is defined in BASS_interface.cpp |
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void set_interface_stamps( MakeStamps* ms, Globals* g ); |
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extern void set_interface_stamps( MakeStamps* ms, Globals* g ); |
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class SimSetup{ |
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void receiveParse(void); |
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#endif |
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void makeAtoms( void ); |
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void makeBonds( void ); |
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void makeBends( void ); |
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void makeTorsions( void ); |
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> |
void gatherInfo( void ); |
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> |
void sysObjectsCreation( 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 createFF( void ); |
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void compList( void ); |
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void calcSysValues( void ); |
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void makeSysArrays( void ); |
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#ifdef IS_MPI |
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void mpiMolDivide( void ); |
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int* mol2proc; |
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int* molCompType; |
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#endif //is_mpi |
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void initFromBass( void ); |
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void makeMolecules( void ); |
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void makeElement( double x, double y, double z ); |
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int ensembleCase; |
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int ffCase; |
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MakeStamps* stamps; |
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Globals* globals; |
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char* inFileName; |
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SimInfo* simnfo; |
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SimInfo* info; |
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int n_components; |
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Atom** the_atoms; |
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SRI** the_sris; |
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< |
int *the_excludes; |
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> |
Exclude** the_excludes; |
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Molecule* the_molecules; |
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ForceFields* the_ff; |
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