| 1 |
mmeineke |
10 |
#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 |
160 |
#include "simError.h" |
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mmeineke |
178 |
#ifdef IS_MPI |
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mmeineke |
164 |
#include "mpiBASS.h" |
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mmeineke |
178 |
#endif // is_mpi |
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mmeineke |
10 |
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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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chuckv |
196 |
void LinkedMolStamp::add( LinkedMolStamp* newbie ){ |
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| 18 |
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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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mmeineke |
10 |
MoleculeStamp* LinkedMolStamp::match( char* id ){ |
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if( mol_stamp != NULL ){ |
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chuckv |
196 |
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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mmeineke |
198 |
"Molecule Stamp Error. Two separate of declarations of " |
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"%s present.\n", |
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chuckv |
196 |
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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mmeineke |
10 |
} |
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chuckv |
196 |
if( next != NULL ) return next->match( id ); |
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mmeineke |
10 |
return NULL; |
| 54 |
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} |
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| 56 |
mmeineke |
198 |
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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mmeineke |
10 |
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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chuckv |
196 |
my_mols[i] = new LinkedMolStamp(); |
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mmeineke |
10 |
} |
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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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| 126 |
mmeineke |
160 |
sprintf( painCave.errMsg, |
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mmeineke |
164 |
"There has been an overflow error in the MakeStamps hash key."); |
| 128 |
mmeineke |
160 |
painCave.isFatal = 1; |
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simError(); |
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mmeineke |
164 |
#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 |
10 |
} |
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| 137 |
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return key; |
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} |
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mmeineke |
198 |
LinkedMolStamp* MakeStamps::extractMolStamp( char* the_id ){ |
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mmeineke |
10 |
int key; |
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| 143 |
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key = hash( the_id ); |
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if( my_mols[key] != NULL ){ |
| 145 |
mmeineke |
198 |
return my_mols[key]->extract( the_id ); |
| 146 |
mmeineke |
10 |
} |
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| 148 |
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return NULL; |
| 149 |
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} |
| 150 |
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| 151 |
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void MakeStamps::addMolStamp( MoleculeStamp* the_stamp ){ |
| 152 |
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| 153 |
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int key; |
| 154 |
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LinkedMolStamp* linked_mol; |
| 155 |
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| 156 |
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key = hash( the_stamp->getID() ); |
| 157 |
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| 158 |
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linked_mol = new LinkedMolStamp; |
| 159 |
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linked_mol->setStamp( the_stamp ); |
| 160 |
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| 161 |
chuckv |
196 |
my_mols[key]->add( linked_mol ); |
| 162 |
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| 163 |
mmeineke |
10 |
} |
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| 165 |
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| 166 |
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int MakeStamps::newMolecule( event* the_event ){ |
| 167 |
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| 168 |
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current_mol = new MoleculeStamp; |
| 169 |
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return 1; |
| 170 |
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} |
| 171 |
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| 172 |
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int MakeStamps::moleculeAssign( event* the_event ){ |
| 173 |
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| 174 |
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switch( the_event->evt.asmt.asmt_type ){ |
| 175 |
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| 176 |
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case STRING: |
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mmeineke |
176 |
the_event->err_msg = current_mol->assignString( the_event->evt.asmt.lhs, |
| 178 |
mmeineke |
164 |
the_event->evt.asmt.rhs.sval ); |
| 179 |
mmeineke |
10 |
break; |
| 180 |
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| 181 |
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case DOUBLE: |
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mmeineke |
176 |
the_event->err_msg = current_mol->assignDouble( the_event->evt.asmt.lhs, |
| 183 |
mmeineke |
164 |
the_event->evt.asmt.rhs.dval ); |
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mmeineke |
10 |
break; |
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mmeineke |
164 |
|
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mmeineke |
10 |
case INT: |
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mmeineke |
176 |
the_event->err_msg = current_mol->assignInt( the_event->evt.asmt.lhs, |
| 188 |
mmeineke |
164 |
the_event->evt.asmt.rhs.ival ); |
| 189 |
mmeineke |
10 |
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; |
| 196 |
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} |
| 197 |
mmeineke |
176 |
if( the_event->err_msg != NULL ) return 0; |
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return 1; |
| 199 |
mmeineke |
10 |
} |
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int MakeStamps::moleculeEnd( event* the_event ){ |
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| 203 |
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the_event->err_msg = current_mol->checkMe(); |
| 204 |
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// if err_msg is set, then something is wrong |
| 205 |
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if( the_event->err_msg != NULL ) return 0; |
| 206 |
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| 207 |
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addMolStamp( current_mol ); |
| 208 |
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return 1; |
| 209 |
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} |
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| 211 |
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int MakeStamps::newAtom( event* the_event ){ |
| 212 |
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| 213 |
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current_atom = new AtomStamp; |
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| 215 |
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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; |
| 218 |
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return 1; |
| 219 |
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} |
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| 221 |
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int MakeStamps::atomPosition( event* the_event ){ |
| 222 |
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| 223 |
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current_atom->setPosition( the_event->evt.pos.x, |
| 224 |
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the_event->evt.pos.y, |
| 225 |
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the_event->evt.pos.z ); |
| 226 |
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return 1; |
| 227 |
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} |
| 228 |
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| 229 |
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| 230 |
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int MakeStamps::atomOrientation( event* the_event ){ |
| 231 |
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| 232 |
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current_atom->setOrientation( the_event->evt.ornt.x, |
| 233 |
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the_event->evt.ornt.y, |
| 234 |
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the_event->evt.ornt.z ); |
| 235 |
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return 1; |
| 236 |
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} |
| 237 |
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| 238 |
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int MakeStamps::atomAssign( event* the_event ){ |
| 239 |
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| 240 |
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switch( the_event->evt.asmt.asmt_type ){ |
| 241 |
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| 242 |
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case STRING: |
| 243 |
mmeineke |
176 |
the_event->err_msg = |
| 244 |
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current_atom->assignString( the_event->evt.asmt.lhs, |
| 245 |
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the_event->evt.asmt.rhs.sval ); |
| 246 |
mmeineke |
166 |
if( the_event->err_msg != NULL ) return 0; |
| 247 |
mmeineke |
10 |
return 1; |
| 248 |
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break; |
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| 250 |
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case DOUBLE: |
| 251 |
mmeineke |
176 |
the_event->err_msg = |
| 252 |
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current_atom->assignDouble( the_event->evt.asmt.lhs, |
| 253 |
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the_event->evt.asmt.rhs.dval ); |
| 254 |
mmeineke |
166 |
if( the_event->err_msg != NULL ) return 0; |
| 255 |
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return 1; |
| 256 |
mmeineke |
10 |
break; |
| 257 |
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| 258 |
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case INT: |
| 259 |
mmeineke |
176 |
the_event->err_msg = |
| 260 |
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current_atom->assignInt( the_event->evt.asmt.lhs, |
| 261 |
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the_event->evt.asmt.rhs.ival ); |
| 262 |
mmeineke |
166 |
if( the_event->err_msg != NULL ) return 0; |
| 263 |
mmeineke |
10 |
return 1; |
| 264 |
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break; |
| 265 |
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| 266 |
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default: |
| 267 |
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the_event->err_msg = strdup( "MakeStamp error. Invalid atom" |
| 268 |
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" assignment type" ); |
| 269 |
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return 0; |
| 270 |
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break; |
| 271 |
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} |
| 272 |
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return 0; |
| 273 |
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} |
| 274 |
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| 275 |
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int MakeStamps::atomEnd( event* the_event ){ |
| 276 |
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| 277 |
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the_event->err_msg = current_atom->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::newBond( event* the_event ){ |
| 284 |
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| 285 |
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current_bond = new BondStamp; |
| 286 |
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| 287 |
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the_event->err_msg = current_mol->addBond( current_bond, |
| 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::bondAssign( 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_bond->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_bond->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_bond->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; |
| 315 |
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| 316 |
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default: |
| 317 |
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the_event->err_msg = strdup( "MakeStamp error. Invalid bond" |
| 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::bondMember( event* the_event ){ |
| 326 |
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| 327 |
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current_bond->members( the_event->evt.mbr.a, |
| 328 |
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the_event->evt.mbr.b ); |
| 329 |
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return 1; |
| 330 |
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} |
| 331 |
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| 332 |
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int MakeStamps::bondConstraint( event* the_event ){ |
| 333 |
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| 334 |
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current_bond->constrain( the_event->evt.cnstr ); |
| 335 |
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return 1; |
| 336 |
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} |
| 337 |
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| 338 |
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int MakeStamps::bondEnd( event* the_event ){ |
| 339 |
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| 340 |
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the_event->err_msg = current_bond->checkMe(); |
| 341 |
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if( the_event->err_msg != NULL ) return 0; |
| 342 |
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| 343 |
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return 1; |
| 344 |
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} |
| 345 |
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| 346 |
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int MakeStamps::newBend( event* the_event ){ |
| 347 |
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| 348 |
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current_bend = new BendStamp; |
| 349 |
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| 350 |
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the_event->err_msg = current_mol->addBend( current_bend, |
| 351 |
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the_event->evt.blk_index ); |
| 352 |
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if( the_event->err_msg != NULL ) return 0; |
| 353 |
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| 354 |
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return 1; |
| 355 |
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} |
| 356 |
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| 357 |
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int MakeStamps::bendAssign( event* the_event ){ |
| 358 |
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| 359 |
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switch( the_event->evt.asmt.asmt_type ){ |
| 360 |
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| 361 |
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case STRING: |
| 362 |
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current_bend->assignString( the_event->evt.asmt.lhs, |
| 363 |
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the_event->evt.asmt.rhs.sval ); |
| 364 |
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return 1; |
| 365 |
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break; |
| 366 |
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| 367 |
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case DOUBLE: |
| 368 |
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current_bend->assignDouble( the_event->evt.asmt.lhs, |
| 369 |
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the_event->evt.asmt.rhs.dval ); |
| 370 |
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return 1; |
| 371 |
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break; |
| 372 |
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| 373 |
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case INT: |
| 374 |
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current_bend->assignInt( the_event->evt.asmt.lhs, |
| 375 |
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the_event->evt.asmt.rhs.ival ); |
| 376 |
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return 1; |
| 377 |
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break; |
| 378 |
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| 379 |
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default: |
| 380 |
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the_event->err_msg = strdup( "MakeStamp error. Invalid bend" |
| 381 |
|
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" assignment type" ); |
| 382 |
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return 0; |
| 383 |
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break; |
| 384 |
|
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} |
| 385 |
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return 0; |
| 386 |
|
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} |
| 387 |
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| 388 |
|
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int MakeStamps::bendMember( event* the_event ){ |
| 389 |
|
|
|
| 390 |
|
|
current_bend->members( the_event->evt.mbr.a, |
| 391 |
|
|
the_event->evt.mbr.b, |
| 392 |
|
|
the_event->evt.mbr.c ); |
| 393 |
|
|
return 1; |
| 394 |
|
|
} |
| 395 |
|
|
|
| 396 |
|
|
int MakeStamps::bendConstraint( event* the_event ){ |
| 397 |
|
|
|
| 398 |
|
|
current_bend->constrain( the_event->evt.cnstr ); |
| 399 |
|
|
return 1; |
| 400 |
|
|
} |
| 401 |
|
|
|
| 402 |
|
|
int MakeStamps::bendEnd( event* the_event ){ |
| 403 |
|
|
|
| 404 |
|
|
the_event->err_msg = current_bend->checkMe(); |
| 405 |
|
|
if( the_event->err_msg != NULL ) return 0; |
| 406 |
|
|
|
| 407 |
|
|
return 1; |
| 408 |
|
|
} |
| 409 |
|
|
|
| 410 |
|
|
int MakeStamps::newTorsion( event* the_event ){ |
| 411 |
|
|
|
| 412 |
|
|
current_torsion = new TorsionStamp; |
| 413 |
|
|
|
| 414 |
|
|
the_event->err_msg = current_mol->addTorsion( current_torsion, |
| 415 |
|
|
the_event->evt.blk_index ); |
| 416 |
|
|
if( the_event->err_msg != NULL ) return 0; |
| 417 |
|
|
|
| 418 |
|
|
return 1; |
| 419 |
|
|
} |
| 420 |
|
|
|
| 421 |
|
|
int MakeStamps::torsionAssign( event* the_event ){ |
| 422 |
|
|
|
| 423 |
|
|
switch( the_event->evt.asmt.asmt_type ){ |
| 424 |
|
|
|
| 425 |
|
|
case STRING: |
| 426 |
|
|
current_torsion->assignString( the_event->evt.asmt.lhs, |
| 427 |
|
|
the_event->evt.asmt.rhs.sval ); |
| 428 |
|
|
return 1; |
| 429 |
|
|
break; |
| 430 |
|
|
|
| 431 |
|
|
case DOUBLE: |
| 432 |
|
|
current_torsion->assignDouble( the_event->evt.asmt.lhs, |
| 433 |
|
|
the_event->evt.asmt.rhs.dval ); |
| 434 |
|
|
return 1; |
| 435 |
|
|
break; |
| 436 |
|
|
|
| 437 |
|
|
case INT: |
| 438 |
|
|
current_torsion->assignInt( the_event->evt.asmt.lhs, |
| 439 |
|
|
the_event->evt.asmt.rhs.ival ); |
| 440 |
|
|
return 1; |
| 441 |
|
|
break; |
| 442 |
|
|
|
| 443 |
|
|
default: |
| 444 |
|
|
the_event->err_msg = strdup( "MakeStamp error. Invalid torsion" |
| 445 |
|
|
" assignment type" ); |
| 446 |
|
|
return 0; |
| 447 |
|
|
break; |
| 448 |
|
|
} |
| 449 |
|
|
return 0; |
| 450 |
|
|
} |
| 451 |
|
|
|
| 452 |
|
|
int MakeStamps::torsionMember( event* the_event ){ |
| 453 |
|
|
|
| 454 |
|
|
current_torsion->members( the_event->evt.mbr.a, |
| 455 |
|
|
the_event->evt.mbr.b, |
| 456 |
|
|
the_event->evt.mbr.c, |
| 457 |
|
|
the_event->evt.mbr.d ); |
| 458 |
|
|
return 1; |
| 459 |
|
|
} |
| 460 |
|
|
|
| 461 |
|
|
int MakeStamps::torsionConstraint( event* the_event ){ |
| 462 |
|
|
|
| 463 |
|
|
current_torsion->constrain( the_event->evt.cnstr ); |
| 464 |
|
|
return 1; |
| 465 |
|
|
} |
| 466 |
|
|
|
| 467 |
|
|
int MakeStamps::torsionEnd( event* the_event ){ |
| 468 |
|
|
|
| 469 |
|
|
the_event->err_msg = current_torsion->checkMe(); |
| 470 |
|
|
if( the_event->err_msg != NULL ) return 0; |
| 471 |
|
|
|
| 472 |
|
|
return 1; |
| 473 |
|
|
} |