mdtools/interface_implementation/MakeStamps.cpp

#include <cstdlib>
#include <cstdio>

#include "MakeStamps.hpp"
#include "MoleculeStamp.hpp"
#include "simError.h"
#include "mpiBASS.h"

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

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

  if( mol_stamp != NULL ){
    
    if(!strcmp( mol_stamp->getID(), id )) return mol_stamp;
    
    if( next != NULL ) return next->match( id );
  }
  
  return NULL;
}

MakeStamps::MakeStamps(){
  
  int i;
  
  my_mols = new LinkedMolStamp*[hash_size];
  for( i=0; i<hash_size; i++ ){
    my_mols[i] = NULL;
  }

}

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;
}

MoleculeStamp* MakeStamps::getMolecule( char* the_id ){
  int key;
  
  key = hash( the_id );
  if( my_mols[key] != NULL ){
    return my_mols[key]->match( 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 );
  linked_mol->setNext( my_mols[key] );

  my_mols[key] = 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:
    return current_mol->assignString( the_event->evt.asmt.lhs,
                                      the_event->evt.asmt.rhs.sval );
    break;

  case DOUBLE:
    return current_mol->assignDouble( the_event->evt.asmt.lhs,
                                      the_event->evt.asmt.rhs.dval );
    break;
    
  case INT:
    return 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;
  }
  return 0;
}

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::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.x,
                                the_event->evt.ornt.y,
                                the_event->evt.ornt.z );
  return 1;
}

int MakeStamps::atomAssign( event* the_event ){

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

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

  case INT:
    current_atom->assignInt( the_event->evt.asmt.lhs,
                            the_event->evt.asmt.rhs.ival );
    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::bondMember( event* the_event ){

  current_bond->members( the_event->evt.mbr.a,
                         the_event->evt.mbr.b );
  return 1;
}

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::bendMember( event* the_event ){

  current_bend->members( the_event->evt.mbr.a,
                         the_event->evt.mbr.b,
                         the_event->evt.mbr.c );
  return 1;
}

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::torsionMember( event* the_event ){

  current_torsion->members( the_event->evt.mbr.a,
                            the_event->evt.mbr.b,
                            the_event->evt.mbr.c,
                            the_event->evt.mbr.d );
  return 1;
}

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:	164
Committed:	Tue Nov 5 22:04:46 2002 UTC (21 years, 8 months ago) by mmeineke
File size:	8307 byte(s)
Log Message:	* empty log message *
#	Content
1	#include <cstdlib>
2	#include <cstdio>
3
4	#include "MakeStamps.hpp"
5	#include "MoleculeStamp.hpp"
6	#include "simError.h"
7	#include "mpiBASS.h"
8
9	LinkedMolStamp::~LinkedMolStamp(){
10	if( mol_stamp != NULL ) delete mol_stamp;
11	if( next != NULL ) delete next;
12	}
13
14	MoleculeStamp* LinkedMolStamp::match( char* id ){
15
16	if( mol_stamp != NULL ){
17
18	if(!strcmp( mol_stamp->getID(), id )) return mol_stamp;
19
20	if( next != NULL ) return next->match( id );
21	}
22
23	return NULL;
24	}
25
26	MakeStamps::MakeStamps(){
27
28	int i;
29
30	my_mols = new LinkedMolStamp*[hash_size];
31	for( i=0; i<hash_size; i++ ){
32	my_mols[i] = NULL;
33	}
34
35	}
36
37	MakeStamps::~MakeStamps(){
38
39	int i;
40
41	for( i=0; i<hash_size; i++ ){
42	if( my_mols[i] != NULL ) delete my_mols[i];
43	}
44	delete[] my_mols;
45	}
46
47	int MakeStamps::hash( char* text ){
48
49	register unsigned short int i = 0; // loop counter
50	int key = 0; // the hash key
51
52	while( text[i] != '\0' ){
53
54	key = ( ( key << hash_shift ) + text[i] ) % hash_size;
55
56	i++;
57	}
58
59	if( key < 0 ){
60
61	// if the key is less than zero, we've had an overflow error
62
63	sprintf( painCave.errMsg,
64	"There has been an overflow error in the MakeStamps hash key.");
65	painCave.isFatal = 1;
66	simError();
67	#ifdef IS_MPI
68	if( painCave.isEventLoop ){
69	if( worldRank == 0 ) mpiInterfaceExit();
70	}
71	#endif //is_mpi
72	}
73
74	return key;
75	}
76
77	MoleculeStamp* MakeStamps::getMolecule( char* the_id ){
78	int key;
79
80	key = hash( the_id );
81	if( my_mols[key] != NULL ){
82	return my_mols[key]->match( the_id );
83	}
84
85	return NULL;
86	}
87
88	void MakeStamps::addMolStamp( MoleculeStamp* the_stamp ){
89
90	int key;
91	LinkedMolStamp* linked_mol;
92
93	key = hash( the_stamp->getID() );
94
95	linked_mol = new LinkedMolStamp;
96	linked_mol->setStamp( the_stamp );
97	linked_mol->setNext( my_mols[key] );
98
99	my_mols[key] = linked_mol;
100	}
101
102
103	int MakeStamps::newMolecule( event* the_event ){
104
105	current_mol = new MoleculeStamp;
106	return 1;
107	}
108
109	int MakeStamps::moleculeAssign( event* the_event ){
110
111	switch( the_event->evt.asmt.asmt_type ){
112
113	case STRING:
114	return current_mol->assignString( the_event->evt.asmt.lhs,
115	the_event->evt.asmt.rhs.sval );
116	break;
117
118	case DOUBLE:
119	return current_mol->assignDouble( the_event->evt.asmt.lhs,
120	the_event->evt.asmt.rhs.dval );
121	break;
122
123	case INT:
124	return current_mol->assignInt( the_event->evt.asmt.lhs,
125	the_event->evt.asmt.rhs.ival );
126	break;
127
128	default:
129	the_event->err_msg = strdup( "MakeStamp error. Invalid molecule"
130	" assignment type" );
131	return 0;
132	break;
133	}
134	return 0;
135	}
136
137	int MakeStamps::moleculeEnd( event* the_event ){
138
139	the_event->err_msg = current_mol->checkMe();
140	// if err_msg is set, then something is wrong
141	if( the_event->err_msg != NULL ) return 0;
142
143	addMolStamp( current_mol );
144	return 1;
145	}
146
147	int MakeStamps::newAtom( event* the_event ){
148
149	current_atom = new AtomStamp;
150
151	the_event->err_msg = current_mol->addAtom( current_atom,
152	the_event->evt.blk_index );
153	if( the_event->err_msg != NULL ) return 0;
154
155	return 1;
156	}
157
158	int MakeStamps::atomPosition( event* the_event ){
159
160	current_atom->setPosition( the_event->evt.pos.x,
161	the_event->evt.pos.y,
162	the_event->evt.pos.z );
163	return 1;
164	}
165
166
167	int MakeStamps::atomOrientation( event* the_event ){
168
169	current_atom->setOrientation( the_event->evt.ornt.x,
170	the_event->evt.ornt.y,
171	the_event->evt.ornt.z );
172	return 1;
173	}
174
175	int MakeStamps::atomAssign( event* the_event ){
176
177	switch( the_event->evt.asmt.asmt_type ){
178
179	case STRING:
180	current_atom->assignString( the_event->evt.asmt.lhs,
181	the_event->evt.asmt.rhs.sval );
182	return 1;
183	break;
184
185	case DOUBLE:
186	current_atom->assignDouble( the_event->evt.asmt.lhs,
187	the_event->evt.asmt.rhs.dval );
188	return 1;
189	break;
190
191	case INT:
192	current_atom->assignInt( the_event->evt.asmt.lhs,
193	the_event->evt.asmt.rhs.ival );
194	return 1;
195	break;
196
197	default:
198	the_event->err_msg = strdup( "MakeStamp error. Invalid atom"
199	" assignment type" );
200	return 0;
201	break;
202	}
203	return 0;
204	}
205
206	int MakeStamps::atomEnd( event* the_event ){
207
208	the_event->err_msg = current_atom->checkMe();
209	if( the_event->err_msg != NULL ) return 0;
210
211	return 1;
212	}
213
214	int MakeStamps::newBond( event* the_event ){
215
216	current_bond = new BondStamp;
217
218	the_event->err_msg = current_mol->addBond( current_bond,
219	the_event->evt.blk_index );
220	if( the_event->err_msg != NULL ) return 0;
221
222	return 1;
223	}
224
225	int MakeStamps::bondAssign( event* the_event ){
226
227	switch( the_event->evt.asmt.asmt_type ){
228
229	case STRING:
230	current_bond->assignString( the_event->evt.asmt.lhs,
231	the_event->evt.asmt.rhs.sval );
232	return 1;
233	break;
234
235	case DOUBLE:
236	current_bond->assignDouble( the_event->evt.asmt.lhs,
237	the_event->evt.asmt.rhs.dval );
238	return 1;
239	break;
240
241	case INT:
242	current_bond->assignInt( the_event->evt.asmt.lhs,
243	the_event->evt.asmt.rhs.ival );
244	return 1;
245	break;
246
247	default:
248	the_event->err_msg = strdup( "MakeStamp error. Invalid bond"
249	" assignment type" );
250	return 0;
251	break;
252	}
253	return 0;
254	}
255
256	int MakeStamps::bondMember( event* the_event ){
257
258	current_bond->members( the_event->evt.mbr.a,
259	the_event->evt.mbr.b );
260	return 1;
261	}
262
263	int MakeStamps::bondConstraint( event* the_event ){
264
265	current_bond->constrain( the_event->evt.cnstr );
266	return 1;
267	}
268
269	int MakeStamps::bondEnd( event* the_event ){
270
271	the_event->err_msg = current_bond->checkMe();
272	if( the_event->err_msg != NULL ) return 0;
273
274	return 1;
275	}
276
277	int MakeStamps::newBend( event* the_event ){
278
279	current_bend = new BendStamp;
280
281	the_event->err_msg = current_mol->addBend( current_bend,
282	the_event->evt.blk_index );
283	if( the_event->err_msg != NULL ) return 0;
284
285	return 1;
286	}
287
288	int MakeStamps::bendAssign( event* the_event ){
289
290	switch( the_event->evt.asmt.asmt_type ){
291
292	case STRING:
293	current_bend->assignString( the_event->evt.asmt.lhs,
294	the_event->evt.asmt.rhs.sval );
295	return 1;
296	break;
297
298	case DOUBLE:
299	current_bend->assignDouble( the_event->evt.asmt.lhs,
300	the_event->evt.asmt.rhs.dval );
301	return 1;
302	break;
303
304	case INT:
305	current_bend->assignInt( the_event->evt.asmt.lhs,
306	the_event->evt.asmt.rhs.ival );
307	return 1;
308	break;
309
310	default:
311	the_event->err_msg = strdup( "MakeStamp error. Invalid bend"
312	" assignment type" );
313	return 0;
314	break;
315	}
316	return 0;
317	}
318
319	int MakeStamps::bendMember( event* the_event ){
320
321	current_bend->members( the_event->evt.mbr.a,
322	the_event->evt.mbr.b,
323	the_event->evt.mbr.c );
324	return 1;
325	}
326
327	int MakeStamps::bendConstraint( event* the_event ){
328
329	current_bend->constrain( the_event->evt.cnstr );
330	return 1;
331	}
332
333	int MakeStamps::bendEnd( event* the_event ){
334
335	the_event->err_msg = current_bend->checkMe();
336	if( the_event->err_msg != NULL ) return 0;
337
338	return 1;
339	}
340
341	int MakeStamps::newTorsion( event* the_event ){
342
343	current_torsion = new TorsionStamp;
344
345	the_event->err_msg = current_mol->addTorsion( current_torsion,
346	the_event->evt.blk_index );
347	if( the_event->err_msg != NULL ) return 0;
348
349	return 1;
350	}
351
352	int MakeStamps::torsionAssign( event* the_event ){
353
354	switch( the_event->evt.asmt.asmt_type ){
355
356	case STRING:
357	current_torsion->assignString( the_event->evt.asmt.lhs,
358	the_event->evt.asmt.rhs.sval );
359	return 1;
360	break;
361
362	case DOUBLE:
363	current_torsion->assignDouble( the_event->evt.asmt.lhs,
364	the_event->evt.asmt.rhs.dval );
365	return 1;
366	break;
367
368	case INT:
369	current_torsion->assignInt( the_event->evt.asmt.lhs,
370	the_event->evt.asmt.rhs.ival );
371	return 1;
372	break;
373
374	default:
375	the_event->err_msg = strdup( "MakeStamp error. Invalid torsion"
376	" assignment type" );
377	return 0;
378	break;
379	}
380	return 0;
381	}
382
383	int MakeStamps::torsionMember( event* the_event ){
384
385	current_torsion->members( the_event->evt.mbr.a,
386	the_event->evt.mbr.b,
387	the_event->evt.mbr.c,
388	the_event->evt.mbr.d );
389	return 1;
390	}
391
392	int MakeStamps::torsionConstraint( event* the_event ){
393
394	current_torsion->constrain( the_event->evt.cnstr );
395	return 1;
396	}
397
398	int MakeStamps::torsionEnd( event* the_event ){
399
400	the_event->err_msg = current_torsion->checkMe();
401	if( the_event->err_msg != NULL ) return 0;
402
403	return 1;
404	}