1 |
mmeineke |
790 |
#include <stdlib.h> |
2 |
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#include <stdio.h> |
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#include <string.h> |
4 |
mmeineke |
377 |
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5 |
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#include "MakeStamps.hpp" |
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#include "MoleculeStamp.hpp" |
7 |
gezelter |
981 |
#include "RigidBodyStamp.hpp" |
8 |
mmeineke |
377 |
#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; |
94 |
gezelter |
747 |
|
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hash_size = 47; |
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hash_shift = 4; |
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mmeineke |
377 |
|
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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]; |
111 |
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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(); |
138 |
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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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} |
144 |
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LinkedMolStamp* MakeStamps::extractMolStamp( char* the_id ){ |
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int key; |
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148 |
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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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} |
152 |
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153 |
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return NULL; |
154 |
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} |
155 |
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156 |
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void MakeStamps::addMolStamp( MoleculeStamp* the_stamp ){ |
157 |
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158 |
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int key; |
159 |
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LinkedMolStamp* linked_mol; |
160 |
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161 |
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key = hash( the_stamp->getID() ); |
162 |
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163 |
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linked_mol = new LinkedMolStamp; |
164 |
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linked_mol->setStamp( the_stamp ); |
165 |
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166 |
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my_mols[key]->add( linked_mol ); |
167 |
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168 |
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} |
169 |
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170 |
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171 |
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int MakeStamps::newMolecule( event* the_event ){ |
172 |
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173 |
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current_mol = new MoleculeStamp; |
174 |
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return 1; |
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} |
176 |
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177 |
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int MakeStamps::moleculeAssign( event* the_event ){ |
178 |
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179 |
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switch( the_event->evt.asmt.asmt_type ){ |
180 |
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181 |
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case STRING: |
182 |
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the_event->err_msg = current_mol->assignString( the_event->evt.asmt.lhs, |
183 |
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the_event->evt.asmt.rhs.sval ); |
184 |
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break; |
185 |
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186 |
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case DOUBLE: |
187 |
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the_event->err_msg = current_mol->assignDouble( the_event->evt.asmt.lhs, |
188 |
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the_event->evt.asmt.rhs.dval ); |
189 |
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break; |
190 |
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191 |
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case INT: |
192 |
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the_event->err_msg = current_mol->assignInt( the_event->evt.asmt.lhs, |
193 |
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the_event->evt.asmt.rhs.ival ); |
194 |
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break; |
195 |
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196 |
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default: |
197 |
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the_event->err_msg = strdup( "MakeStamp error. Invalid molecule" |
198 |
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" assignment type" ); |
199 |
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return 0; |
200 |
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break; |
201 |
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} |
202 |
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if( the_event->err_msg != NULL ) return 0; |
203 |
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return 1; |
204 |
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} |
205 |
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206 |
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int MakeStamps::moleculeEnd( event* the_event ){ |
207 |
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208 |
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the_event->err_msg = current_mol->checkMe(); |
209 |
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// if err_msg is set, then something is wrong |
210 |
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if( the_event->err_msg != NULL ) return 0; |
211 |
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212 |
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addMolStamp( current_mol ); |
213 |
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return 1; |
214 |
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} |
215 |
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216 |
gezelter |
957 |
int MakeStamps::newRigidBody( event* the_event ){ |
217 |
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218 |
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current_rigidbody = new RigidBodyStamp; |
219 |
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220 |
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the_event->err_msg = current_mol->addRigidBody( current_rigidbody, |
221 |
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the_event->evt.blk_index ); |
222 |
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if( the_event->err_msg != NULL ) return 0; |
223 |
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return 1; |
224 |
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} |
225 |
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226 |
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int MakeStamps::rigidBodyAssign( event* the_event ){ |
227 |
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228 |
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switch( the_event->evt.asmt.asmt_type ){ |
229 |
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230 |
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case STRING: |
231 |
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the_event->err_msg = |
232 |
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current_rigidbody->assignString( the_event->evt.asmt.lhs, |
233 |
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the_event->evt.asmt.rhs.sval ); |
234 |
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if( the_event->err_msg != NULL ) return 0; |
235 |
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return 1; |
236 |
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break; |
237 |
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238 |
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case DOUBLE: |
239 |
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the_event->err_msg = |
240 |
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current_rigidbody->assignDouble( the_event->evt.asmt.lhs, |
241 |
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the_event->evt.asmt.rhs.dval ); |
242 |
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if( the_event->err_msg != NULL ) return 0; |
243 |
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return 1; |
244 |
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break; |
245 |
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246 |
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case INT: |
247 |
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the_event->err_msg = |
248 |
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current_rigidbody->assignInt( the_event->evt.asmt.lhs, |
249 |
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the_event->evt.asmt.rhs.ival ); |
250 |
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if( the_event->err_msg != NULL ) return 0; |
251 |
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return 1; |
252 |
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break; |
253 |
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254 |
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default: |
255 |
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the_event->err_msg = strdup( "MakeStamp error. Invalid rigidBody" |
256 |
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" assignment type" ); |
257 |
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return 0; |
258 |
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break; |
259 |
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} |
260 |
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return 0; |
261 |
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} |
262 |
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263 |
gezelter |
998 |
int MakeStamps::rigidBodyMembers( event* the_event ){ |
264 |
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265 |
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int i; |
266 |
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267 |
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if( the_event->evt.mbrs.nMembers > 0 ){ |
268 |
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269 |
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for (i = 0; i < the_event->evt.mbrs.nMembers; i++) { |
270 |
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current_rigidbody->addMember( the_event->evt.mbrs.memberList[i]); |
271 |
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} |
272 |
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273 |
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return 1; |
274 |
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275 |
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} else { |
276 |
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the_event->err_msg = strdup( "MakeStamp error. No members in memberList " |
277 |
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" for this rigidBody."); |
278 |
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return 0; |
279 |
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280 |
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} |
281 |
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} |
282 |
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283 |
gezelter |
957 |
int MakeStamps::rigidBodyEnd( event* the_event ){ |
284 |
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285 |
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the_event->err_msg = current_rigidbody->checkMe(); |
286 |
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if( the_event->err_msg != NULL ) return 0; |
287 |
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288 |
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return 1; |
289 |
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} |
290 |
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291 |
gezelter |
988 |
int MakeStamps::newAtom( event* the_event ){ |
292 |
mmeineke |
377 |
|
293 |
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current_atom = new AtomStamp; |
294 |
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295 |
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the_event->err_msg = current_mol->addAtom( current_atom, |
296 |
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the_event->evt.blk_index ); |
297 |
gezelter |
981 |
|
298 |
mmeineke |
377 |
if( the_event->err_msg != NULL ) return 0; |
299 |
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return 1; |
300 |
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} |
301 |
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302 |
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int MakeStamps::atomPosition( event* the_event ){ |
303 |
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304 |
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current_atom->setPosition( the_event->evt.pos.x, |
305 |
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the_event->evt.pos.y, |
306 |
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the_event->evt.pos.z ); |
307 |
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return 1; |
308 |
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} |
309 |
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310 |
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311 |
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int MakeStamps::atomOrientation( event* the_event ){ |
312 |
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|
313 |
gezelter |
998 |
current_atom->setOrientation( the_event->evt.ornt.phi, |
314 |
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the_event->evt.ornt.theta, |
315 |
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the_event->evt.ornt.psi ); |
316 |
mmeineke |
377 |
return 1; |
317 |
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} |
318 |
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319 |
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int MakeStamps::atomAssign( event* the_event ){ |
320 |
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|
321 |
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switch( the_event->evt.asmt.asmt_type ){ |
322 |
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323 |
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case STRING: |
324 |
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the_event->err_msg = |
325 |
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current_atom->assignString( the_event->evt.asmt.lhs, |
326 |
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the_event->evt.asmt.rhs.sval ); |
327 |
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if( the_event->err_msg != NULL ) return 0; |
328 |
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return 1; |
329 |
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break; |
330 |
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331 |
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case DOUBLE: |
332 |
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the_event->err_msg = |
333 |
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current_atom->assignDouble( the_event->evt.asmt.lhs, |
334 |
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the_event->evt.asmt.rhs.dval ); |
335 |
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if( the_event->err_msg != NULL ) return 0; |
336 |
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return 1; |
337 |
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break; |
338 |
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|
339 |
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case INT: |
340 |
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the_event->err_msg = |
341 |
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current_atom->assignInt( the_event->evt.asmt.lhs, |
342 |
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the_event->evt.asmt.rhs.ival ); |
343 |
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if( the_event->err_msg != NULL ) return 0; |
344 |
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return 1; |
345 |
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break; |
346 |
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|
347 |
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default: |
348 |
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the_event->err_msg = strdup( "MakeStamp error. Invalid atom" |
349 |
|
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" assignment type" ); |
350 |
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return 0; |
351 |
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break; |
352 |
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} |
353 |
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return 0; |
354 |
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} |
355 |
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|
356 |
|
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int MakeStamps::atomEnd( event* the_event ){ |
357 |
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|
358 |
|
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the_event->err_msg = current_atom->checkMe(); |
359 |
|
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if( the_event->err_msg != NULL ) return 0; |
360 |
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|
361 |
|
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return 1; |
362 |
|
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} |
363 |
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|
364 |
|
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int MakeStamps::newBond( event* the_event ){ |
365 |
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|
366 |
|
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current_bond = new BondStamp; |
367 |
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|
368 |
|
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the_event->err_msg = current_mol->addBond( current_bond, |
369 |
|
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the_event->evt.blk_index ); |
370 |
|
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if( the_event->err_msg != NULL ) return 0; |
371 |
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|
372 |
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return 1; |
373 |
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} |
374 |
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|
375 |
|
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int MakeStamps::bondAssign( event* the_event ){ |
376 |
|
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|
377 |
|
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switch( the_event->evt.asmt.asmt_type ){ |
378 |
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|
379 |
|
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case STRING: |
380 |
|
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current_bond->assignString( the_event->evt.asmt.lhs, |
381 |
|
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the_event->evt.asmt.rhs.sval ); |
382 |
|
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return 1; |
383 |
|
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break; |
384 |
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|
385 |
|
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case DOUBLE: |
386 |
|
|
current_bond->assignDouble( the_event->evt.asmt.lhs, |
387 |
|
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the_event->evt.asmt.rhs.dval ); |
388 |
|
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return 1; |
389 |
|
|
break; |
390 |
|
|
|
391 |
|
|
case INT: |
392 |
|
|
current_bond->assignInt( the_event->evt.asmt.lhs, |
393 |
|
|
the_event->evt.asmt.rhs.ival ); |
394 |
|
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return 1; |
395 |
|
|
break; |
396 |
|
|
|
397 |
|
|
default: |
398 |
|
|
the_event->err_msg = strdup( "MakeStamp error. Invalid bond" |
399 |
|
|
" assignment type" ); |
400 |
|
|
return 0; |
401 |
|
|
break; |
402 |
|
|
} |
403 |
|
|
return 0; |
404 |
|
|
} |
405 |
|
|
|
406 |
gezelter |
988 |
int MakeStamps::bondMembers( event* the_event ){ |
407 |
gezelter |
998 |
|
408 |
|
|
if( the_event->evt.mbrs.nMembers == 2 ){ |
409 |
|
|
|
410 |
|
|
current_bond->members( the_event->evt.mbrs.memberList[0], |
411 |
|
|
the_event->evt.mbrs.memberList[1] ); |
412 |
|
|
return 1; |
413 |
mmeineke |
377 |
|
414 |
gezelter |
998 |
} else { |
415 |
|
|
the_event->err_msg = strdup( "MakeStamp error. Wrong number of members " |
416 |
|
|
" in bond"); |
417 |
|
|
return 0; |
418 |
|
|
|
419 |
|
|
} |
420 |
|
|
|
421 |
mmeineke |
377 |
} |
422 |
|
|
|
423 |
|
|
int MakeStamps::bondConstraint( event* the_event ){ |
424 |
|
|
|
425 |
|
|
current_bond->constrain( the_event->evt.cnstr ); |
426 |
|
|
return 1; |
427 |
|
|
} |
428 |
|
|
|
429 |
|
|
int MakeStamps::bondEnd( event* the_event ){ |
430 |
|
|
|
431 |
|
|
the_event->err_msg = current_bond->checkMe(); |
432 |
|
|
if( the_event->err_msg != NULL ) return 0; |
433 |
|
|
|
434 |
|
|
return 1; |
435 |
|
|
} |
436 |
|
|
|
437 |
|
|
int MakeStamps::newBend( event* the_event ){ |
438 |
|
|
|
439 |
|
|
current_bend = new BendStamp; |
440 |
|
|
|
441 |
|
|
the_event->err_msg = current_mol->addBend( current_bend, |
442 |
|
|
the_event->evt.blk_index ); |
443 |
|
|
if( the_event->err_msg != NULL ) return 0; |
444 |
|
|
|
445 |
|
|
return 1; |
446 |
|
|
} |
447 |
|
|
|
448 |
|
|
int MakeStamps::bendAssign( event* the_event ){ |
449 |
|
|
|
450 |
|
|
switch( the_event->evt.asmt.asmt_type ){ |
451 |
|
|
|
452 |
|
|
case STRING: |
453 |
|
|
current_bend->assignString( the_event->evt.asmt.lhs, |
454 |
|
|
the_event->evt.asmt.rhs.sval ); |
455 |
|
|
return 1; |
456 |
|
|
break; |
457 |
|
|
|
458 |
|
|
case DOUBLE: |
459 |
|
|
current_bend->assignDouble( the_event->evt.asmt.lhs, |
460 |
|
|
the_event->evt.asmt.rhs.dval ); |
461 |
|
|
return 1; |
462 |
|
|
break; |
463 |
|
|
|
464 |
|
|
case INT: |
465 |
|
|
current_bend->assignInt( the_event->evt.asmt.lhs, |
466 |
|
|
the_event->evt.asmt.rhs.ival ); |
467 |
|
|
return 1; |
468 |
|
|
break; |
469 |
|
|
|
470 |
|
|
default: |
471 |
|
|
the_event->err_msg = strdup( "MakeStamp error. Invalid bend" |
472 |
|
|
" assignment type" ); |
473 |
|
|
return 0; |
474 |
|
|
break; |
475 |
|
|
} |
476 |
|
|
return 0; |
477 |
|
|
} |
478 |
|
|
|
479 |
gezelter |
988 |
int MakeStamps::bendMembers( event* the_event ){ |
480 |
mmeineke |
377 |
|
481 |
gezelter |
998 |
|
482 |
|
|
switch( the_event->evt.mbrs.nMembers ) { |
483 |
|
|
case 3: |
484 |
|
|
current_bend->members( the_event->evt.mbrs.memberList[0], |
485 |
|
|
the_event->evt.mbrs.memberList[1], |
486 |
|
|
the_event->evt.mbrs.memberList[2]); |
487 |
|
|
return 1; |
488 |
|
|
break; |
489 |
|
|
case 2: |
490 |
|
|
current_bend->members( the_event->evt.mbrs.memberList[0], |
491 |
|
|
the_event->evt.mbrs.memberList[1], |
492 |
|
|
0 ); |
493 |
|
|
return 1; |
494 |
|
|
break; |
495 |
|
|
default: |
496 |
|
|
the_event->err_msg = strdup( "MakeStamp error. Wrong number of members " |
497 |
|
|
"in bend."); |
498 |
|
|
return 0; |
499 |
|
|
break; |
500 |
|
|
} |
501 |
|
|
return 0; |
502 |
mmeineke |
377 |
} |
503 |
|
|
|
504 |
|
|
int MakeStamps::bendConstraint( event* the_event ){ |
505 |
|
|
|
506 |
|
|
current_bend->constrain( the_event->evt.cnstr ); |
507 |
|
|
return 1; |
508 |
|
|
} |
509 |
|
|
|
510 |
|
|
int MakeStamps::bendEnd( event* the_event ){ |
511 |
|
|
|
512 |
|
|
the_event->err_msg = current_bend->checkMe(); |
513 |
|
|
if( the_event->err_msg != NULL ) return 0; |
514 |
|
|
|
515 |
|
|
return 1; |
516 |
|
|
} |
517 |
|
|
|
518 |
|
|
int MakeStamps::newTorsion( event* the_event ){ |
519 |
|
|
|
520 |
|
|
current_torsion = new TorsionStamp; |
521 |
|
|
|
522 |
|
|
the_event->err_msg = current_mol->addTorsion( current_torsion, |
523 |
|
|
the_event->evt.blk_index ); |
524 |
|
|
if( the_event->err_msg != NULL ) return 0; |
525 |
|
|
|
526 |
|
|
return 1; |
527 |
|
|
} |
528 |
|
|
|
529 |
|
|
int MakeStamps::torsionAssign( event* the_event ){ |
530 |
|
|
|
531 |
|
|
switch( the_event->evt.asmt.asmt_type ){ |
532 |
|
|
|
533 |
|
|
case STRING: |
534 |
|
|
current_torsion->assignString( the_event->evt.asmt.lhs, |
535 |
|
|
the_event->evt.asmt.rhs.sval ); |
536 |
|
|
return 1; |
537 |
|
|
break; |
538 |
|
|
|
539 |
|
|
case DOUBLE: |
540 |
|
|
current_torsion->assignDouble( the_event->evt.asmt.lhs, |
541 |
|
|
the_event->evt.asmt.rhs.dval ); |
542 |
|
|
return 1; |
543 |
|
|
break; |
544 |
|
|
|
545 |
|
|
case INT: |
546 |
|
|
current_torsion->assignInt( the_event->evt.asmt.lhs, |
547 |
|
|
the_event->evt.asmt.rhs.ival ); |
548 |
|
|
return 1; |
549 |
|
|
break; |
550 |
|
|
|
551 |
|
|
default: |
552 |
|
|
the_event->err_msg = strdup( "MakeStamp error. Invalid torsion" |
553 |
|
|
" assignment type" ); |
554 |
|
|
return 0; |
555 |
|
|
break; |
556 |
|
|
} |
557 |
|
|
return 0; |
558 |
|
|
} |
559 |
|
|
|
560 |
gezelter |
988 |
int MakeStamps::torsionMembers( event* the_event ){ |
561 |
mmeineke |
377 |
|
562 |
gezelter |
998 |
if( the_event->evt.mbrs.nMembers == 4 ){ |
563 |
|
|
|
564 |
|
|
current_torsion->members( the_event->evt.mbrs.memberList[0], |
565 |
|
|
the_event->evt.mbrs.memberList[1], |
566 |
|
|
the_event->evt.mbrs.memberList[2], |
567 |
|
|
the_event->evt.mbrs.memberList[3]); |
568 |
|
|
return 1; |
569 |
|
|
|
570 |
|
|
} else { |
571 |
|
|
the_event->err_msg = strdup( "MakeStamp error. Wrong number of members " |
572 |
|
|
" in torsion"); |
573 |
|
|
return 0; |
574 |
|
|
|
575 |
|
|
} |
576 |
mmeineke |
377 |
} |
577 |
|
|
|
578 |
|
|
int MakeStamps::torsionConstraint( event* the_event ){ |
579 |
|
|
|
580 |
|
|
current_torsion->constrain( the_event->evt.cnstr ); |
581 |
|
|
return 1; |
582 |
|
|
} |
583 |
|
|
|
584 |
|
|
int MakeStamps::torsionEnd( event* the_event ){ |
585 |
|
|
|
586 |
|
|
the_event->err_msg = current_torsion->checkMe(); |
587 |
|
|
if( the_event->err_msg != NULL ) return 0; |
588 |
|
|
|
589 |
|
|
return 1; |
590 |
|
|
} |