OOPSE/libBASS/MakeStamps.cpp

#include <stdlib.h>
#include <stdio.h>
#include <string.h>

#include "MakeStamps.hpp"
#include "MoleculeStamp.hpp"
#include "RigidBodyStamp.hpp"
#include "simError.h"
#ifdef IS_MPI
#include "mpiBASS.h"
#endif // is_mpi

LinkedMolStamp::~LinkedMolStamp(){ 
  if( mol_stamp != NULL ) delete mol_stamp;
  if( next != NULL ) delete next; 
}

void LinkedMolStamp::add( LinkedMolStamp* newbie ){
  
  if( next != NULL ) next->add( newbie );
  else{
    next = newbie;
    next->setPrev( this );
  }
}

MoleculeStamp* LinkedMolStamp::match( char* id ){

  if( mol_stamp != NULL ){
    if(!strcmp( mol_stamp->getID(), id )){
      
      // make sure we aren't hiding somebody else with the same name
      if(next != NULL ){
        if( next->match( id ) != NULL){
          sprintf( painCave.errMsg,
                   "Molecule Stamp Error. Two separate of declarations of "
                   "%s present.\n",
                   id );
          painCave.isFatal = 1;
          simError();
#ifdef IS_MPI
          if( painCave.isEventLoop ){
            if( worldRank == 0 ) mpiInterfaceExit();
          }
#endif //is_mpi
        }
        else return mol_stamp;
      }
      else  return mol_stamp;
    }
  }
  
  if( next != NULL ) return next->match( id );
  
  return NULL;
}

LinkedMolStamp* LinkedMolStamp::extract( char* id ){

  if( mol_stamp != NULL ){
    if(!strcmp( mol_stamp->getID(), id )){
      
      // make sure we aren't hiding somebody else with the same name
      if(next != NULL ){
        if( next->match( id ) != NULL){
          sprintf( painCave.errMsg,
                   "Molecule Stamp Error. Two separate of declarations of "
                   "%s present.\n",
                   id );
          painCave.isFatal = 1;
          simError();
#ifdef IS_MPI
          if( painCave.isEventLoop ){
            if( worldRank == 0 ) mpiInterfaceExit();
          }
#endif //is_mpi
        }
      }
          
      prev->setNext( next );
      if( next != NULL ) next->setPrev( prev );
      return this;
    }
  }
  
  if( next != NULL ) return next->extract( id );
  
  return NULL;
}

MakeStamps::MakeStamps(){
  
  int i;

  hash_size = 47;
  hash_shift = 4;
  
  my_mols = new LinkedMolStamp*[hash_size];
  for( i=0; i<hash_size; i++ ){
    my_mols[i] = new LinkedMolStamp();
  }

}

MakeStamps::~MakeStamps(){
  
  int i;

  for( i=0; i<hash_size; i++ ){
    if( my_mols[i] != NULL ) delete my_mols[i];
  }
  delete[] my_mols;
}

int MakeStamps::hash( char* text ){

  register unsigned short int i = 0; // loop counter
  int key = 0; // the hash key

  while( text[i] != '\0' ){

    key = ( ( key << hash_shift ) + text[i] ) % hash_size;
    
    i++;
  }
  
  if( key < 0 ){

    // if the key is less than zero, we've had an overflow error

    sprintf( painCave.errMsg,
             "There has been an overflow error in the MakeStamps hash key.");
    painCave.isFatal = 1;
    simError();
#ifdef IS_MPI
    if( painCave.isEventLoop ){
      if( worldRank == 0 ) mpiInterfaceExit();
    }
#endif //is_mpi
  }
  
  return key;
}

LinkedMolStamp* MakeStamps::extractMolStamp( char* the_id ){
  int key;
  
  key = hash( the_id );
  if( my_mols[key] != NULL ){
    return my_mols[key]->extract( the_id );
  }
  
  return NULL;
}

void MakeStamps::addMolStamp( MoleculeStamp* the_stamp ){

  int key;
  LinkedMolStamp* linked_mol;
  
  key = hash( the_stamp->getID() );

  linked_mol = new LinkedMolStamp;
  linked_mol->setStamp( the_stamp );

  my_mols[key]->add( linked_mol );

}


int MakeStamps::newMolecule( event* the_event ){
  
  current_mol = new MoleculeStamp;
  return 1;
}

int MakeStamps::moleculeAssign( event* the_event ){

  switch( the_event->evt.asmt.asmt_type ){
    
  case STRING:
    the_event->err_msg = current_mol->assignString( the_event->evt.asmt.lhs,
                                      the_event->evt.asmt.rhs.sval );
    break;

  case DOUBLE:
    the_event->err_msg = current_mol->assignDouble( the_event->evt.asmt.lhs,
                                      the_event->evt.asmt.rhs.dval );
    break;
    
  case INT:
    the_event->err_msg = current_mol->assignInt( the_event->evt.asmt.lhs,
                                   the_event->evt.asmt.rhs.ival );
    break;

  default:
    the_event->err_msg = strdup( "MakeStamp error. Invalid molecule"
                                 " assignment type" );
    return 0;
    break;
  }
  if( the_event->err_msg != NULL ) return 0;
  return 1;
}

int MakeStamps::moleculeEnd( event* the_event ){

  the_event->err_msg = current_mol->checkMe();
  // if err_msg is set, then something is wrong
  if( the_event->err_msg != NULL ) return 0; 

  addMolStamp( current_mol );
  return 1;
}

int MakeStamps::newRigidBody( event* the_event ){
  
  current_rigidbody = new RigidBodyStamp;
  
  the_event->err_msg = current_mol->addRigidBody( current_rigidbody,
                                                  the_event->evt.blk_index );
  if( the_event->err_msg != NULL ) return 0;
  return 1;
}

int MakeStamps::rigidBodyAssign( event* the_event ){

  switch( the_event->evt.asmt.asmt_type ){
    
  case STRING:
    the_event->err_msg = 
      current_rigidbody->assignString( the_event->evt.asmt.lhs,
                                       the_event->evt.asmt.rhs.sval );
    if( the_event->err_msg != NULL ) return 0;
    return 1;
    break;
    
  case DOUBLE:
    the_event->err_msg = 
      current_rigidbody->assignDouble( the_event->evt.asmt.lhs,
                                       the_event->evt.asmt.rhs.dval );
    if( the_event->err_msg != NULL ) return 0;
    return 1;    
    break;

  case INT:
    the_event->err_msg = 
      current_rigidbody->assignInt( the_event->evt.asmt.lhs,
                                    the_event->evt.asmt.rhs.ival );
    if( the_event->err_msg != NULL ) return 0;
    return 1;
    break;
    
  default:
    the_event->err_msg = strdup( "MakeStamp error. Invalid rigidBody"
                                 " assignment type" );
    return 0;
    break;
  }
  return 0;
}

int MakeStamps::rigidBodyMembers( event* the_event ){

  int i;

  if( the_event->evt.mbrs.nMembers > 0 ){

    for (i = 0; i < the_event->evt.mbrs.nMembers; i++) {      
      current_rigidbody->addMember(the_event->evt.mbrs.memberList[i]);
    }
    
    return 1;
    
  } else {
    the_event->err_msg = strdup( "MakeStamp error. No members in memberList "
                                 " for this rigidBody.");
    return 0;

  }
}

int MakeStamps::rigidBodyEnd( event* the_event ){

  the_event->err_msg = current_rigidbody->checkMe();
  if( the_event->err_msg != NULL ) return 0;
  
  return 1;
}

int MakeStamps::newAtom( event* the_event ){
  
  current_atom = new AtomStamp;
  
  the_event->err_msg = current_mol->addAtom( current_atom,
                                             the_event->evt.blk_index );
  
  if( the_event->err_msg != NULL ) return 0;
  return 1;
}

int MakeStamps::atomPosition( event* the_event ){
  
  current_atom->setPosition( the_event->evt.pos.x,
                             the_event->evt.pos.y,
                             the_event->evt.pos.z );
  return 1;
}


int MakeStamps::atomOrientation( event* the_event ){
  
  current_atom->setOrientation( the_event->evt.ornt.phi,
                                the_event->evt.ornt.theta,
                                the_event->evt.ornt.psi );
  return 1;
}

int MakeStamps::atomAssign( event* the_event ){

  switch( the_event->evt.asmt.asmt_type ){
    
  case STRING:
    the_event->err_msg = 
      current_atom->assignString( the_event->evt.asmt.lhs,
                                  the_event->evt.asmt.rhs.sval );
    if( the_event->err_msg != NULL ) return 0;
    return 1;
    break;

  case DOUBLE:
    the_event->err_msg = 
      current_atom->assignDouble( the_event->evt.asmt.lhs,
                                  the_event->evt.asmt.rhs.dval );
    if( the_event->err_msg != NULL ) return 0;
    return 1;    
    break;

  case INT:
    the_event->err_msg = 
      current_atom->assignInt( the_event->evt.asmt.lhs,
                               the_event->evt.asmt.rhs.ival );
    if( the_event->err_msg != NULL ) return 0;
    return 1;
    break;

  default:
    the_event->err_msg = strdup( "MakeStamp error. Invalid atom"
                                 " assignment type" );
    return 0;
    break;
  }
  return 0;
}

int MakeStamps::atomEnd( event* the_event ){

  the_event->err_msg = current_atom->checkMe();
  if( the_event->err_msg != NULL ) return 0;
  
  return 1;
}

int MakeStamps::newBond( event* the_event ){
  
  current_bond = new BondStamp;
  
  the_event->err_msg = current_mol->addBond( current_bond,
                                             the_event->evt.blk_index );
  if( the_event->err_msg != NULL ) return 0;

  return 1;
}

int MakeStamps::bondAssign( event* the_event ){

  switch( the_event->evt.asmt.asmt_type ){
    
  case STRING:
    current_bond->assignString( the_event->evt.asmt.lhs,
                               the_event->evt.asmt.rhs.sval );
    return 1;
    break;

  case DOUBLE:
    current_bond->assignDouble( the_event->evt.asmt.lhs,
                               the_event->evt.asmt.rhs.dval );
    return 1;
    break;

  case INT:
    current_bond->assignInt( the_event->evt.asmt.lhs,
                            the_event->evt.asmt.rhs.ival );
    return 1;
    break;

  default:
    the_event->err_msg = strdup( "MakeStamp error. Invalid bond"
                                 " assignment type" );
    return 0;
    break;
  }
  return 0;
}

int MakeStamps::bondMembers( event* the_event ){
  
  if( the_event->evt.mbrs.nMembers == 2 ){
    
    current_bond->members( the_event->evt.mbrs.memberList[0],
                           the_event->evt.mbrs.memberList[1] );
    return 1;

  } else {
    the_event->err_msg = strdup( "MakeStamp error. Wrong number of members "
                                 " in bond");
    return 0;

  }

}

int MakeStamps::bondConstraint( event* the_event ){

  current_bond->constrain( the_event->evt.cnstr );
  return 1;
}

int MakeStamps::bondEnd( event* the_event ){

  the_event->err_msg = current_bond->checkMe();
  if( the_event->err_msg != NULL ) return 0;
  
  return 1;
}

int MakeStamps::newBend( event* the_event ){
  
  current_bend = new BendStamp;
  
  the_event->err_msg = current_mol->addBend( current_bend,
                                             the_event->evt.blk_index );
  if( the_event->err_msg != NULL ) return 0;

  return 1;
}

int MakeStamps::bendAssign( event* the_event ){

  switch( the_event->evt.asmt.asmt_type ){
    
  case STRING:
    current_bend->assignString( the_event->evt.asmt.lhs,
                               the_event->evt.asmt.rhs.sval );
    return 1;
    break;

  case DOUBLE:
    current_bend->assignDouble( the_event->evt.asmt.lhs,
                               the_event->evt.asmt.rhs.dval );
    return 1;
    break;

  case INT:
    current_bend->assignInt( the_event->evt.asmt.lhs,
                            the_event->evt.asmt.rhs.ival );
    return 1;
    break;

  default:
    the_event->err_msg = strdup( "MakeStamp error. Invalid bend"
                                 " assignment type" );
    return 0;
    break;
  }
  return 0;
}

int MakeStamps::bendMembers( event* the_event ){


  switch( the_event->evt.mbrs.nMembers ) {
  case 3:
    current_bend->members( the_event->evt.mbrs.memberList[0],
                           the_event->evt.mbrs.memberList[1],
                           the_event->evt.mbrs.memberList[2]);
    return 1;
    break;
  case 2:
    current_bend->members( the_event->evt.mbrs.memberList[0],
                           the_event->evt.mbrs.memberList[1],
                           0 );
    return 1;
    break;
  default:       
    the_event->err_msg = strdup( "MakeStamp error. Wrong number of members "
                                 "in bend.");
    return 0;
    break;
  }
  return 0;
}

int MakeStamps::bendConstraint( event* the_event ){

  current_bend->constrain( the_event->evt.cnstr );
  return 1;
}

int MakeStamps::bendEnd( event* the_event ){

  the_event->err_msg = current_bend->checkMe();
  if( the_event->err_msg != NULL ) return 0;
  
  return 1;
}

int MakeStamps::newTorsion( event* the_event ){
  
  current_torsion = new TorsionStamp;
  
  the_event->err_msg = current_mol->addTorsion( current_torsion,
                                                the_event->evt.blk_index );
  if( the_event->err_msg != NULL ) return 0;

  return 1;
}

int MakeStamps::torsionAssign( event* the_event ){

  switch( the_event->evt.asmt.asmt_type ){
    
  case STRING:
    current_torsion->assignString( the_event->evt.asmt.lhs,
                               the_event->evt.asmt.rhs.sval );
    return 1;
    break;

  case DOUBLE:
    current_torsion->assignDouble( the_event->evt.asmt.lhs,
                               the_event->evt.asmt.rhs.dval );
    return 1;
    break;

  case INT:
    current_torsion->assignInt( the_event->evt.asmt.lhs,
                            the_event->evt.asmt.rhs.ival );
    return 1;
    break;

  default:
    the_event->err_msg = strdup( "MakeStamp error. Invalid torsion"
                                 " assignment type" );
    return 0;
    break;
  }
  return 0;
}

int MakeStamps::torsionMembers( event* the_event ){

  if( the_event->evt.mbrs.nMembers == 4 ){
    
    current_torsion->members( the_event->evt.mbrs.memberList[0],
                              the_event->evt.mbrs.memberList[1],
                              the_event->evt.mbrs.memberList[2],
                              the_event->evt.mbrs.memberList[3]);
    return 1;
    
  } else {
    the_event->err_msg = strdup( "MakeStamp error. Wrong number of members "
                                 " in torsion");
    return 0;

  }
}

int MakeStamps::torsionConstraint( event* the_event ){

  current_torsion->constrain( the_event->evt.cnstr );
  return 1;
}

int MakeStamps::torsionEnd( event* the_event ){

  the_event->err_msg = current_torsion->checkMe();
  if( the_event->err_msg != NULL ) return 0;
  
  return 1;
}
Revision:	1099
Committed:	Mon Apr 12 20:33:12 2004 UTC (20 years, 2 months ago) by gezelter
File size:	13113 byte(s)
Log Message:	Changes for RigidBody dynamics
#	User	Rev	Content
1	mmeineke	790	#include <stdlib.h>
2			#include <stdio.h>
3			#include <string.h>
4	mmeineke	377
5			#include "MakeStamps.hpp"
6			#include "MoleculeStamp.hpp"
7	gezelter	981	#include "RigidBodyStamp.hpp"
8	mmeineke	377	#include "simError.h"
9			#ifdef IS_MPI
10			#include "mpiBASS.h"
11			#endif // is_mpi
12
13			LinkedMolStamp::~LinkedMolStamp(){
14			if( mol_stamp != NULL ) delete mol_stamp;
15			if( next != NULL ) delete next;
16			}
17
18			void LinkedMolStamp::add( LinkedMolStamp* newbie ){
19
20			if( next != NULL ) next->add( newbie );
21			else{
22			next = newbie;
23			next->setPrev( this );
24			}
25			}
26
27			MoleculeStamp* LinkedMolStamp::match( char* id ){
28
29			if( mol_stamp != NULL ){
30			if(!strcmp( mol_stamp->getID(), id )){
31
32			// make sure we aren't hiding somebody else with the same name
33			if(next != NULL ){
34			if( next->match( id ) != NULL){
35			sprintf( painCave.errMsg,
36			"Molecule Stamp Error. Two separate of declarations of "
37			"%s present.\n",
38			id );
39			painCave.isFatal = 1;
40			simError();
41			#ifdef IS_MPI
42			if( painCave.isEventLoop ){
43			if( worldRank == 0 ) mpiInterfaceExit();
44			}
45			#endif //is_mpi
46			}
47			else return mol_stamp;
48			}
49			else return mol_stamp;
50			}
51			}
52
53			if( next != NULL ) return next->match( id );
54
55			return NULL;
56			}
57
58			LinkedMolStamp* LinkedMolStamp::extract( char* id ){
59
60			if( mol_stamp != NULL ){
61			if(!strcmp( mol_stamp->getID(), id )){
62
63			// make sure we aren't hiding somebody else with the same name
64			if(next != NULL ){
65			if( next->match( id ) != NULL){
66			sprintf( painCave.errMsg,
67			"Molecule Stamp Error. Two separate of declarations of "
68			"%s present.\n",
69			id );
70			painCave.isFatal = 1;
71			simError();
72			#ifdef IS_MPI
73			if( painCave.isEventLoop ){
74			if( worldRank == 0 ) mpiInterfaceExit();
75			}
76			#endif //is_mpi
77			}
78			}
79
80			prev->setNext( next );
81			if( next != NULL ) next->setPrev( prev );
82			return this;
83			}
84			}
85
86			if( next != NULL ) return next->extract( id );
87
88			return NULL;
89			}
90
91			MakeStamps::MakeStamps(){
92
93			int i;
94	gezelter	747
95			hash_size = 47;
96			hash_shift = 4;
97	mmeineke	377
98			my_mols = new LinkedMolStamp*[hash_size];
99			for( i=0; i<hash_size; i++ ){
100			my_mols[i] = new LinkedMolStamp();
101			}
102
103			}
104
105			MakeStamps::~MakeStamps(){
106
107			int i;
108
109			for( i=0; i<hash_size; i++ ){
110			if( my_mols[i] != NULL ) delete my_mols[i];
111			}
112			delete[] my_mols;
113			}
114
115			int MakeStamps::hash( char* text ){
116
117			register unsigned short int i = 0; // loop counter
118			int key = 0; // the hash key
119
120			while( text[i] != '\0' ){
121
122			key = ( ( key << hash_shift ) + text[i] ) % hash_size;
123
124			i++;
125			}
126
127			if( key < 0 ){
128
129			// if the key is less than zero, we've had an overflow error
130
131			sprintf( painCave.errMsg,
132			"There has been an overflow error in the MakeStamps hash key.");
133			painCave.isFatal = 1;
134			simError();
135			#ifdef IS_MPI
136			if( painCave.isEventLoop ){
137			if( worldRank == 0 ) mpiInterfaceExit();
138			}
139			#endif //is_mpi
140			}
141
142			return key;
143			}
144
145			LinkedMolStamp* MakeStamps::extractMolStamp( char* the_id ){
146			int key;
147
148			key = hash( the_id );
149			if( my_mols[key] != NULL ){
150			return my_mols[key]->extract( the_id );
151			}
152
153			return NULL;
154			}
155
156			void MakeStamps::addMolStamp( MoleculeStamp* the_stamp ){
157
158			int key;
159			LinkedMolStamp* linked_mol;
160
161			key = hash( the_stamp->getID() );
162
163			linked_mol = new LinkedMolStamp;
164			linked_mol->setStamp( the_stamp );
165
166			my_mols[key]->add( linked_mol );
167
168			}
169
170
171			int MakeStamps::newMolecule( event* the_event ){
172
173			current_mol = new MoleculeStamp;
174			return 1;
175			}
176
177			int MakeStamps::moleculeAssign( event* the_event ){
178
179			switch( the_event->evt.asmt.asmt_type ){
180
181			case STRING:
182			the_event->err_msg = current_mol->assignString( the_event->evt.asmt.lhs,
183			the_event->evt.asmt.rhs.sval );
184			break;
185
186			case DOUBLE:
187			the_event->err_msg = current_mol->assignDouble( the_event->evt.asmt.lhs,
188			the_event->evt.asmt.rhs.dval );
189			break;
190
191			case INT:
192			the_event->err_msg = current_mol->assignInt( the_event->evt.asmt.lhs,
193			the_event->evt.asmt.rhs.ival );
194			break;
195
196			default:
197			the_event->err_msg = strdup( "MakeStamp error. Invalid molecule"
198			" assignment type" );
199			return 0;
200			break;
201			}
202			if( the_event->err_msg != NULL ) return 0;
203			return 1;
204			}
205
206			int MakeStamps::moleculeEnd( event* the_event ){
207
208			the_event->err_msg = current_mol->checkMe();
209			// if err_msg is set, then something is wrong
210			if( the_event->err_msg != NULL ) return 0;
211
212			addMolStamp( current_mol );
213			return 1;
214			}
215
216	gezelter	957	int MakeStamps::newRigidBody( event* the_event ){
217
218			current_rigidbody = new RigidBodyStamp;
219
220			the_event->err_msg = current_mol->addRigidBody( current_rigidbody,
221			the_event->evt.blk_index );
222			if( the_event->err_msg != NULL ) return 0;
223			return 1;
224			}
225
226			int MakeStamps::rigidBodyAssign( event* the_event ){
227
228			switch( the_event->evt.asmt.asmt_type ){
229
230			case STRING:
231			the_event->err_msg =
232			current_rigidbody->assignString( the_event->evt.asmt.lhs,
233			the_event->evt.asmt.rhs.sval );
234			if( the_event->err_msg != NULL ) return 0;
235			return 1;
236			break;
237
238			case DOUBLE:
239			the_event->err_msg =
240			current_rigidbody->assignDouble( the_event->evt.asmt.lhs,
241			the_event->evt.asmt.rhs.dval );
242			if( the_event->err_msg != NULL ) return 0;
243			return 1;
244			break;
245
246			case INT:
247			the_event->err_msg =
248			current_rigidbody->assignInt( the_event->evt.asmt.lhs,
249			the_event->evt.asmt.rhs.ival );
250			if( the_event->err_msg != NULL ) return 0;
251			return 1;
252			break;
253
254			default:
255			the_event->err_msg = strdup( "MakeStamp error. Invalid rigidBody"
256			" assignment type" );
257			return 0;
258			break;
259			}
260			return 0;
261			}
262
263	gezelter	998	int MakeStamps::rigidBodyMembers( event* the_event ){
264
265			int i;
266
267			if( the_event->evt.mbrs.nMembers > 0 ){
268
269	gezelter	1099	for (i = 0; i < the_event->evt.mbrs.nMembers; i++) {
270			current_rigidbody->addMember(the_event->evt.mbrs.memberList[i]);
271	gezelter	998	}
272
273			return 1;
274
275			} else {
276			the_event->err_msg = strdup( "MakeStamp error. No members in memberList "
277			" for this rigidBody.");
278			return 0;
279
280			}
281			}
282
283	gezelter	957	int MakeStamps::rigidBodyEnd( event* the_event ){
284
285			the_event->err_msg = current_rigidbody->checkMe();
286			if( the_event->err_msg != NULL ) return 0;
287
288			return 1;
289			}
290
291	gezelter	988	int MakeStamps::newAtom( event* the_event ){
292	mmeineke	377
293			current_atom = new AtomStamp;
294
295			the_event->err_msg = current_mol->addAtom( current_atom,
296			the_event->evt.blk_index );
297	gezelter	981
298	mmeineke	377	if( the_event->err_msg != NULL ) return 0;
299			return 1;
300			}
301
302			int MakeStamps::atomPosition( event* the_event ){
303
304			current_atom->setPosition( the_event->evt.pos.x,
305			the_event->evt.pos.y,
306			the_event->evt.pos.z );
307			return 1;
308			}
309
310
311			int MakeStamps::atomOrientation( event* the_event ){
312
313	gezelter	998	current_atom->setOrientation( the_event->evt.ornt.phi,
314			the_event->evt.ornt.theta,
315			the_event->evt.ornt.psi );
316	mmeineke	377	return 1;
317			}
318
319			int MakeStamps::atomAssign( event* the_event ){
320
321			switch( the_event->evt.asmt.asmt_type ){
322
323			case STRING:
324			the_event->err_msg =
325			current_atom->assignString( the_event->evt.asmt.lhs,
326			the_event->evt.asmt.rhs.sval );
327			if( the_event->err_msg != NULL ) return 0;
328			return 1;
329			break;
330
331			case DOUBLE:
332			the_event->err_msg =
333			current_atom->assignDouble( the_event->evt.asmt.lhs,
334			the_event->evt.asmt.rhs.dval );
335			if( the_event->err_msg != NULL ) return 0;
336			return 1;
337			break;
338
339			case INT:
340			the_event->err_msg =
341			current_atom->assignInt( the_event->evt.asmt.lhs,
342			the_event->evt.asmt.rhs.ival );
343			if( the_event->err_msg != NULL ) return 0;
344			return 1;
345			break;
346
347			default:
348			the_event->err_msg = strdup( "MakeStamp error. Invalid atom"
349			" assignment type" );
350			return 0;
351			break;
352			}
353			return 0;
354			}
355
356			int MakeStamps::atomEnd( event* the_event ){
357
358			the_event->err_msg = current_atom->checkMe();
359			if( the_event->err_msg != NULL ) return 0;
360
361			return 1;
362			}
363
364			int MakeStamps::newBond( event* the_event ){
365
366			current_bond = new BondStamp;
367
368			the_event->err_msg = current_mol->addBond( current_bond,
369			the_event->evt.blk_index );
370			if( the_event->err_msg != NULL ) return 0;
371
372			return 1;
373			}
374
375			int MakeStamps::bondAssign( event* the_event ){
376
377			switch( the_event->evt.asmt.asmt_type ){
378
379			case STRING:
380			current_bond->assignString( the_event->evt.asmt.lhs,
381			the_event->evt.asmt.rhs.sval );
382			return 1;
383			break;
384
385			case DOUBLE:
386			current_bond->assignDouble( the_event->evt.asmt.lhs,
387			the_event->evt.asmt.rhs.dval );
388			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			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			}