1 |
mmeineke |
377 |
#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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#include "simError.h" |
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#ifdef IS_MPI |
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#include "mpiBASS.h" |
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#endif // is_mpi |
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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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void LinkedMolStamp::add( LinkedMolStamp* newbie ){ |
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if( next != NULL ) next->add( newbie ); |
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else{ |
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next = newbie; |
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next->setPrev( this ); |
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} |
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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 )){ |
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// make sure we aren't hiding somebody else with the same name |
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if(next != NULL ){ |
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if( next->match( id ) != NULL){ |
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sprintf( painCave.errMsg, |
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"Molecule Stamp Error. Two separate of declarations of " |
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"%s present.\n", |
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id ); |
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painCave.isFatal = 1; |
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simError(); |
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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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} |
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else return mol_stamp; |
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} |
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else return mol_stamp; |
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} |
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} |
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if( next != NULL ) return next->match( id ); |
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return NULL; |
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} |
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LinkedMolStamp* LinkedMolStamp::extract( char* id ){ |
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if( mol_stamp != NULL ){ |
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if(!strcmp( mol_stamp->getID(), id )){ |
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// make sure we aren't hiding somebody else with the same name |
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if(next != NULL ){ |
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if( next->match( id ) != NULL){ |
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sprintf( painCave.errMsg, |
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"Molecule Stamp Error. Two separate of declarations of " |
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"%s present.\n", |
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id ); |
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painCave.isFatal = 1; |
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simError(); |
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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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} |
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} |
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prev->setNext( next ); |
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if( next != NULL ) next->setPrev( prev ); |
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return this; |
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} |
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} |
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if( next != NULL ) return next->extract( id ); |
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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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gezelter |
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|
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hash_size = 47; |
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hash_shift = 4; |
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mmeineke |
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|
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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] = new LinkedMolStamp(); |
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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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sprintf( painCave.errMsg, |
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"There has been an overflow error in the MakeStamps hash key."); |
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painCave.isFatal = 1; |
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simError(); |
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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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} |
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return key; |
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} |
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LinkedMolStamp* MakeStamps::extractMolStamp( 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]->extract( 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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my_mols[key]->add( 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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break; |
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case DOUBLE: |
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the_event->err_msg = current_mol->assignDouble( the_event->evt.asmt.lhs, |
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the_event->evt.asmt.rhs.dval ); |
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break; |
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189 |
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case INT: |
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the_event->err_msg = current_mol->assignInt( the_event->evt.asmt.lhs, |
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the_event->evt.asmt.rhs.ival ); |
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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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if( the_event->err_msg != NULL ) return 0; |
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return 1; |
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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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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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if( the_event->err_msg != NULL ) return 0; |
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return 1; |
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break; |
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case DOUBLE: |
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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 ); |
257 |
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if( the_event->err_msg != NULL ) return 0; |
258 |
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return 1; |
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break; |
260 |
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case INT: |
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the_event->err_msg = |
263 |
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current_atom->assignInt( the_event->evt.asmt.lhs, |
264 |
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the_event->evt.asmt.rhs.ival ); |
265 |
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if( the_event->err_msg != NULL ) return 0; |
266 |
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return 1; |
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break; |
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269 |
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default: |
270 |
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the_event->err_msg = strdup( "MakeStamp error. Invalid atom" |
271 |
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" assignment type" ); |
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return 0; |
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break; |
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} |
275 |
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return 0; |
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} |
277 |
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int MakeStamps::atomEnd( event* the_event ){ |
279 |
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280 |
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the_event->err_msg = current_atom->checkMe(); |
281 |
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if( the_event->err_msg != NULL ) return 0; |
282 |
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283 |
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return 1; |
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} |
285 |
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286 |
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int MakeStamps::newBond( event* the_event ){ |
287 |
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288 |
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current_bond = new BondStamp; |
289 |
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290 |
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the_event->err_msg = current_mol->addBond( current_bond, |
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the_event->evt.blk_index ); |
292 |
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if( the_event->err_msg != NULL ) return 0; |
293 |
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294 |
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return 1; |
295 |
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} |
296 |
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297 |
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int MakeStamps::bondAssign( event* the_event ){ |
298 |
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299 |
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switch( the_event->evt.asmt.asmt_type ){ |
300 |
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301 |
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case STRING: |
302 |
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current_bond->assignString( the_event->evt.asmt.lhs, |
303 |
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the_event->evt.asmt.rhs.sval ); |
304 |
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return 1; |
305 |
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break; |
306 |
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307 |
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case DOUBLE: |
308 |
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current_bond->assignDouble( the_event->evt.asmt.lhs, |
309 |
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the_event->evt.asmt.rhs.dval ); |
310 |
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return 1; |
311 |
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break; |
312 |
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313 |
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case INT: |
314 |
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current_bond->assignInt( the_event->evt.asmt.lhs, |
315 |
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the_event->evt.asmt.rhs.ival ); |
316 |
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return 1; |
317 |
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break; |
318 |
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319 |
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default: |
320 |
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the_event->err_msg = strdup( "MakeStamp error. Invalid bond" |
321 |
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" assignment type" ); |
322 |
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return 0; |
323 |
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break; |
324 |
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} |
325 |
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return 0; |
326 |
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} |
327 |
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328 |
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int MakeStamps::bondMember( event* the_event ){ |
329 |
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330 |
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current_bond->members( the_event->evt.mbr.a, |
331 |
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the_event->evt.mbr.b ); |
332 |
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return 1; |
333 |
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} |
334 |
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335 |
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int MakeStamps::bondConstraint( event* the_event ){ |
336 |
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337 |
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current_bond->constrain( the_event->evt.cnstr ); |
338 |
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return 1; |
339 |
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} |
340 |
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341 |
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int MakeStamps::bondEnd( event* the_event ){ |
342 |
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343 |
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the_event->err_msg = current_bond->checkMe(); |
344 |
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if( the_event->err_msg != NULL ) return 0; |
345 |
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346 |
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return 1; |
347 |
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} |
348 |
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349 |
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int MakeStamps::newBend( event* the_event ){ |
350 |
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351 |
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current_bend = new BendStamp; |
352 |
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353 |
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the_event->err_msg = current_mol->addBend( current_bend, |
354 |
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the_event->evt.blk_index ); |
355 |
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if( the_event->err_msg != NULL ) return 0; |
356 |
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357 |
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return 1; |
358 |
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} |
359 |
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360 |
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int MakeStamps::bendAssign( event* the_event ){ |
361 |
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362 |
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switch( the_event->evt.asmt.asmt_type ){ |
363 |
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364 |
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case STRING: |
365 |
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current_bend->assignString( the_event->evt.asmt.lhs, |
366 |
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the_event->evt.asmt.rhs.sval ); |
367 |
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return 1; |
368 |
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break; |
369 |
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370 |
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case DOUBLE: |
371 |
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current_bend->assignDouble( the_event->evt.asmt.lhs, |
372 |
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the_event->evt.asmt.rhs.dval ); |
373 |
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return 1; |
374 |
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break; |
375 |
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376 |
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case INT: |
377 |
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current_bend->assignInt( the_event->evt.asmt.lhs, |
378 |
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the_event->evt.asmt.rhs.ival ); |
379 |
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return 1; |
380 |
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break; |
381 |
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382 |
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default: |
383 |
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the_event->err_msg = strdup( "MakeStamp error. Invalid bend" |
384 |
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" assignment type" ); |
385 |
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return 0; |
386 |
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break; |
387 |
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} |
388 |
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return 0; |
389 |
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} |
390 |
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391 |
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int MakeStamps::bendMember( event* the_event ){ |
392 |
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393 |
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current_bend->members( the_event->evt.mbr.a, |
394 |
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the_event->evt.mbr.b, |
395 |
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the_event->evt.mbr.c ); |
396 |
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return 1; |
397 |
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} |
398 |
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|
399 |
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int MakeStamps::bendConstraint( event* the_event ){ |
400 |
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|
401 |
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current_bend->constrain( the_event->evt.cnstr ); |
402 |
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return 1; |
403 |
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} |
404 |
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|
405 |
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int MakeStamps::bendEnd( event* the_event ){ |
406 |
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|
407 |
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the_event->err_msg = current_bend->checkMe(); |
408 |
|
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if( the_event->err_msg != NULL ) return 0; |
409 |
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|
410 |
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return 1; |
411 |
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} |
412 |
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|
413 |
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int MakeStamps::newTorsion( event* the_event ){ |
414 |
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|
415 |
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current_torsion = new TorsionStamp; |
416 |
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|
417 |
|
|
the_event->err_msg = current_mol->addTorsion( current_torsion, |
418 |
|
|
the_event->evt.blk_index ); |
419 |
|
|
if( the_event->err_msg != NULL ) return 0; |
420 |
|
|
|
421 |
|
|
return 1; |
422 |
|
|
} |
423 |
|
|
|
424 |
|
|
int MakeStamps::torsionAssign( event* the_event ){ |
425 |
|
|
|
426 |
|
|
switch( the_event->evt.asmt.asmt_type ){ |
427 |
|
|
|
428 |
|
|
case STRING: |
429 |
|
|
current_torsion->assignString( the_event->evt.asmt.lhs, |
430 |
|
|
the_event->evt.asmt.rhs.sval ); |
431 |
|
|
return 1; |
432 |
|
|
break; |
433 |
|
|
|
434 |
|
|
case DOUBLE: |
435 |
|
|
current_torsion->assignDouble( the_event->evt.asmt.lhs, |
436 |
|
|
the_event->evt.asmt.rhs.dval ); |
437 |
|
|
return 1; |
438 |
|
|
break; |
439 |
|
|
|
440 |
|
|
case INT: |
441 |
|
|
current_torsion->assignInt( the_event->evt.asmt.lhs, |
442 |
|
|
the_event->evt.asmt.rhs.ival ); |
443 |
|
|
return 1; |
444 |
|
|
break; |
445 |
|
|
|
446 |
|
|
default: |
447 |
|
|
the_event->err_msg = strdup( "MakeStamp error. Invalid torsion" |
448 |
|
|
" assignment type" ); |
449 |
|
|
return 0; |
450 |
|
|
break; |
451 |
|
|
} |
452 |
|
|
return 0; |
453 |
|
|
} |
454 |
|
|
|
455 |
|
|
int MakeStamps::torsionMember( event* the_event ){ |
456 |
|
|
|
457 |
|
|
current_torsion->members( the_event->evt.mbr.a, |
458 |
|
|
the_event->evt.mbr.b, |
459 |
|
|
the_event->evt.mbr.c, |
460 |
|
|
the_event->evt.mbr.d ); |
461 |
|
|
return 1; |
462 |
|
|
} |
463 |
|
|
|
464 |
|
|
int MakeStamps::torsionConstraint( event* the_event ){ |
465 |
|
|
|
466 |
|
|
current_torsion->constrain( the_event->evt.cnstr ); |
467 |
|
|
return 1; |
468 |
|
|
} |
469 |
|
|
|
470 |
|
|
int MakeStamps::torsionEnd( event* the_event ){ |
471 |
|
|
|
472 |
|
|
the_event->err_msg = current_torsion->checkMe(); |
473 |
|
|
if( the_event->err_msg != NULL ) return 0; |
474 |
|
|
|
475 |
|
|
return 1; |
476 |
|
|
} |