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mmeineke |
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#include <cstdlib> |
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#include <cstdio> |
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#include "MakeStamps.hpp" |
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#include "MoleculeStamp.hpp" |
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mmeineke |
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#include "simError.h" |
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mmeineke |
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#include "mpiBASS.h" |
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mmeineke |
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LinkedMolStamp::~LinkedMolStamp(){ |
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if( mol_stamp != NULL ) delete mol_stamp; |
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if( next != NULL ) delete next; |
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} |
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MoleculeStamp* LinkedMolStamp::match( char* id ){ |
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if( mol_stamp != NULL ){ |
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if(!strcmp( mol_stamp->getID(), id )) return mol_stamp; |
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if( next != NULL ) return next->match( id ); |
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} |
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return NULL; |
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} |
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MakeStamps::MakeStamps(){ |
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int i; |
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my_mols = new LinkedMolStamp*[hash_size]; |
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for( i=0; i<hash_size; i++ ){ |
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my_mols[i] = NULL; |
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} |
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} |
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MakeStamps::~MakeStamps(){ |
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int i; |
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for( i=0; i<hash_size; i++ ){ |
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if( my_mols[i] != NULL ) delete my_mols[i]; |
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} |
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delete[] my_mols; |
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} |
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int MakeStamps::hash( char* text ){ |
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register unsigned short int i = 0; // loop counter |
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int key = 0; // the hash key |
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while( text[i] != '\0' ){ |
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key = ( ( key << hash_shift ) + text[i] ) % hash_size; |
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i++; |
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} |
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if( key < 0 ){ |
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// if the key is less than zero, we've had an overflow error |
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mmeineke |
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sprintf( painCave.errMsg, |
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mmeineke |
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"There has been an overflow error in the MakeStamps hash key."); |
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mmeineke |
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painCave.isFatal = 1; |
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simError(); |
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mmeineke |
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#ifdef IS_MPI |
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if( painCave.isEventLoop ){ |
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if( worldRank == 0 ) mpiInterfaceExit(); |
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} |
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#endif //is_mpi |
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mmeineke |
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} |
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return key; |
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} |
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MoleculeStamp* MakeStamps::getMolecule( char* the_id ){ |
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int key; |
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key = hash( the_id ); |
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if( my_mols[key] != NULL ){ |
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return my_mols[key]->match( the_id ); |
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} |
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return NULL; |
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} |
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void MakeStamps::addMolStamp( MoleculeStamp* the_stamp ){ |
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int key; |
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LinkedMolStamp* linked_mol; |
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key = hash( the_stamp->getID() ); |
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linked_mol = new LinkedMolStamp; |
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linked_mol->setStamp( the_stamp ); |
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linked_mol->setNext( my_mols[key] ); |
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my_mols[key] = linked_mol; |
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} |
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int MakeStamps::newMolecule( event* the_event ){ |
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current_mol = new MoleculeStamp; |
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return 1; |
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} |
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int MakeStamps::moleculeAssign( event* the_event ){ |
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switch( the_event->evt.asmt.asmt_type ){ |
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case STRING: |
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the_event->err_msg = current_mol->assignString( the_event->evt.asmt.lhs, |
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the_event->evt.asmt.rhs.sval ); |
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mmeineke |
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break; |
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case DOUBLE: |
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mmeineke |
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the_event->err_msg = current_mol->assignDouble( the_event->evt.asmt.lhs, |
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mmeineke |
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the_event->evt.asmt.rhs.dval ); |
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mmeineke |
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break; |
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mmeineke |
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|
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mmeineke |
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case INT: |
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mmeineke |
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the_event->err_msg = current_mol->assignInt( the_event->evt.asmt.lhs, |
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mmeineke |
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the_event->evt.asmt.rhs.ival ); |
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mmeineke |
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break; |
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default: |
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the_event->err_msg = strdup( "MakeStamp error. Invalid molecule" |
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" assignment type" ); |
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return 0; |
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break; |
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} |
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mmeineke |
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if( the_event->err_msg != NULL ) return 0; |
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return 1; |
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mmeineke |
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} |
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int MakeStamps::moleculeEnd( event* the_event ){ |
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the_event->err_msg = current_mol->checkMe(); |
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// if err_msg is set, then something is wrong |
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if( the_event->err_msg != NULL ) return 0; |
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addMolStamp( current_mol ); |
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return 1; |
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} |
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int MakeStamps::newAtom( event* the_event ){ |
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current_atom = new AtomStamp; |
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the_event->err_msg = current_mol->addAtom( current_atom, |
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the_event->evt.blk_index ); |
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if( the_event->err_msg != NULL ) return 0; |
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return 1; |
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} |
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int MakeStamps::atomPosition( event* the_event ){ |
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current_atom->setPosition( the_event->evt.pos.x, |
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the_event->evt.pos.y, |
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the_event->evt.pos.z ); |
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return 1; |
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} |
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int MakeStamps::atomOrientation( event* the_event ){ |
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current_atom->setOrientation( the_event->evt.ornt.x, |
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the_event->evt.ornt.y, |
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the_event->evt.ornt.z ); |
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return 1; |
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} |
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int MakeStamps::atomAssign( event* the_event ){ |
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switch( the_event->evt.asmt.asmt_type ){ |
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case STRING: |
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mmeineke |
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the_event->err_msg = |
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current_atom->assignString( the_event->evt.asmt.lhs, |
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the_event->evt.asmt.rhs.sval ); |
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mmeineke |
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if( the_event->err_msg != NULL ) return 0; |
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mmeineke |
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return 1; |
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break; |
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case DOUBLE: |
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mmeineke |
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the_event->err_msg = |
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current_atom->assignDouble( the_event->evt.asmt.lhs, |
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the_event->evt.asmt.rhs.dval ); |
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mmeineke |
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if( the_event->err_msg != NULL ) return 0; |
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return 1; |
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mmeineke |
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break; |
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case INT: |
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mmeineke |
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the_event->err_msg = |
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current_atom->assignInt( the_event->evt.asmt.lhs, |
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the_event->evt.asmt.rhs.ival ); |
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mmeineke |
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if( the_event->err_msg != NULL ) return 0; |
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mmeineke |
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return 1; |
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break; |
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default: |
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the_event->err_msg = strdup( "MakeStamp error. Invalid atom" |
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" assignment type" ); |
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return 0; |
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break; |
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} |
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return 0; |
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} |
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int MakeStamps::atomEnd( event* the_event ){ |
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the_event->err_msg = current_atom->checkMe(); |
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if( the_event->err_msg != NULL ) return 0; |
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return 1; |
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} |
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int MakeStamps::newBond( event* the_event ){ |
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current_bond = new BondStamp; |
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the_event->err_msg = current_mol->addBond( current_bond, |
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the_event->evt.blk_index ); |
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if( the_event->err_msg != NULL ) return 0; |
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return 1; |
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} |
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int MakeStamps::bondAssign( event* the_event ){ |
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switch( the_event->evt.asmt.asmt_type ){ |
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case STRING: |
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current_bond->assignString( the_event->evt.asmt.lhs, |
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the_event->evt.asmt.rhs.sval ); |
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return 1; |
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break; |
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case DOUBLE: |
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current_bond->assignDouble( the_event->evt.asmt.lhs, |
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the_event->evt.asmt.rhs.dval ); |
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return 1; |
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break; |
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case INT: |
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current_bond->assignInt( the_event->evt.asmt.lhs, |
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the_event->evt.asmt.rhs.ival ); |
250 |
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return 1; |
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break; |
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default: |
254 |
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the_event->err_msg = strdup( "MakeStamp error. Invalid bond" |
255 |
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" assignment type" ); |
256 |
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return 0; |
257 |
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break; |
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} |
259 |
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return 0; |
260 |
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} |
261 |
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int MakeStamps::bondMember( event* the_event ){ |
263 |
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264 |
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current_bond->members( the_event->evt.mbr.a, |
265 |
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the_event->evt.mbr.b ); |
266 |
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return 1; |
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} |
268 |
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int MakeStamps::bondConstraint( event* the_event ){ |
270 |
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271 |
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current_bond->constrain( the_event->evt.cnstr ); |
272 |
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return 1; |
273 |
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} |
274 |
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275 |
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int MakeStamps::bondEnd( event* the_event ){ |
276 |
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277 |
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the_event->err_msg = current_bond->checkMe(); |
278 |
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if( the_event->err_msg != NULL ) return 0; |
279 |
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280 |
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return 1; |
281 |
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} |
282 |
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283 |
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int MakeStamps::newBend( event* the_event ){ |
284 |
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285 |
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current_bend = new BendStamp; |
286 |
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287 |
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the_event->err_msg = current_mol->addBend( current_bend, |
288 |
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the_event->evt.blk_index ); |
289 |
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if( the_event->err_msg != NULL ) return 0; |
290 |
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291 |
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return 1; |
292 |
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} |
293 |
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294 |
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int MakeStamps::bendAssign( event* the_event ){ |
295 |
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296 |
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switch( the_event->evt.asmt.asmt_type ){ |
297 |
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298 |
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case STRING: |
299 |
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current_bend->assignString( the_event->evt.asmt.lhs, |
300 |
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the_event->evt.asmt.rhs.sval ); |
301 |
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return 1; |
302 |
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break; |
303 |
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304 |
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case DOUBLE: |
305 |
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current_bend->assignDouble( the_event->evt.asmt.lhs, |
306 |
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the_event->evt.asmt.rhs.dval ); |
307 |
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return 1; |
308 |
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break; |
309 |
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310 |
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case INT: |
311 |
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current_bend->assignInt( the_event->evt.asmt.lhs, |
312 |
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the_event->evt.asmt.rhs.ival ); |
313 |
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return 1; |
314 |
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break; |
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default: |
317 |
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the_event->err_msg = strdup( "MakeStamp error. Invalid bend" |
318 |
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" assignment type" ); |
319 |
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return 0; |
320 |
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break; |
321 |
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} |
322 |
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return 0; |
323 |
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} |
324 |
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325 |
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int MakeStamps::bendMember( event* the_event ){ |
326 |
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327 |
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current_bend->members( the_event->evt.mbr.a, |
328 |
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the_event->evt.mbr.b, |
329 |
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the_event->evt.mbr.c ); |
330 |
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return 1; |
331 |
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} |
332 |
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333 |
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int MakeStamps::bendConstraint( event* the_event ){ |
334 |
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335 |
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current_bend->constrain( the_event->evt.cnstr ); |
336 |
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return 1; |
337 |
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} |
338 |
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339 |
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int MakeStamps::bendEnd( event* the_event ){ |
340 |
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341 |
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the_event->err_msg = current_bend->checkMe(); |
342 |
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if( the_event->err_msg != NULL ) return 0; |
343 |
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344 |
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return 1; |
345 |
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} |
346 |
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347 |
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int MakeStamps::newTorsion( event* the_event ){ |
348 |
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349 |
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current_torsion = new TorsionStamp; |
350 |
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351 |
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the_event->err_msg = current_mol->addTorsion( current_torsion, |
352 |
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the_event->evt.blk_index ); |
353 |
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if( the_event->err_msg != NULL ) return 0; |
354 |
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355 |
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return 1; |
356 |
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} |
357 |
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358 |
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int MakeStamps::torsionAssign( event* the_event ){ |
359 |
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360 |
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switch( the_event->evt.asmt.asmt_type ){ |
361 |
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362 |
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case STRING: |
363 |
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current_torsion->assignString( the_event->evt.asmt.lhs, |
364 |
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the_event->evt.asmt.rhs.sval ); |
365 |
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return 1; |
366 |
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break; |
367 |
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368 |
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case DOUBLE: |
369 |
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current_torsion->assignDouble( the_event->evt.asmt.lhs, |
370 |
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the_event->evt.asmt.rhs.dval ); |
371 |
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return 1; |
372 |
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break; |
373 |
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374 |
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case INT: |
375 |
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current_torsion->assignInt( the_event->evt.asmt.lhs, |
376 |
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the_event->evt.asmt.rhs.ival ); |
377 |
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return 1; |
378 |
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break; |
379 |
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380 |
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default: |
381 |
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the_event->err_msg = strdup( "MakeStamp error. Invalid torsion" |
382 |
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" assignment type" ); |
383 |
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return 0; |
384 |
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break; |
385 |
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} |
386 |
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return 0; |
387 |
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} |
388 |
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389 |
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int MakeStamps::torsionMember( event* the_event ){ |
390 |
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391 |
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current_torsion->members( the_event->evt.mbr.a, |
392 |
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the_event->evt.mbr.b, |
393 |
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the_event->evt.mbr.c, |
394 |
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the_event->evt.mbr.d ); |
395 |
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return 1; |
396 |
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} |
397 |
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398 |
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int MakeStamps::torsionConstraint( event* the_event ){ |
399 |
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400 |
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current_torsion->constrain( the_event->evt.cnstr ); |
401 |
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return 1; |
402 |
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} |
403 |
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404 |
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int MakeStamps::torsionEnd( event* the_event ){ |
405 |
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406 |
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the_event->err_msg = current_torsion->checkMe(); |
407 |
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if( the_event->err_msg != NULL ) return 0; |
408 |
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409 |
|
|
return 1; |
410 |
|
|
} |