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:
    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::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:	166
Committed:	Thu Nov 7 17:53:34 2002 UTC (21 years, 8 months ago) by mmeineke
File size:	8517 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	return 1;
155	}
156
157	int MakeStamps::atomPosition( event* the_event ){
158
159	current_atom->setPosition( the_event->evt.pos.x,
160	the_event->evt.pos.y,
161	the_event->evt.pos.z );
162	return 1;
163	}
164
165
166	int MakeStamps::atomOrientation( event* the_event ){
167
168	current_atom->setOrientation( the_event->evt.ornt.x,
169	the_event->evt.ornt.y,
170	the_event->evt.ornt.z );
171	return 1;
172	}
173
174	int MakeStamps::atomAssign( event* the_event ){
175
176	switch( the_event->evt.asmt.asmt_type ){
177
178	case STRING:
179	the_event->err_msg = current_atom->assignString( the_event->evt.asmt.lhs,
180	the_event->evt.asmt.rhs.sval );
181	if( the_event->err_msg != NULL ) return 0;
182	return 1;
183	break;
184
185	case DOUBLE:
186	the_event->err_msg = current_atom->assignDouble( the_event->evt.asmt.lhs,
187	the_event->evt.asmt.rhs.dval );
188	if( the_event->err_msg != NULL ) return 0;
189	return 1;
190	break;
191
192	case INT:
193	the_event->err_msg = current_atom->assignInt( the_event->evt.asmt.lhs,
194	the_event->evt.asmt.rhs.ival );
195	if( the_event->err_msg != NULL ) return 0;
196	return 1;
197	break;
198
199	default:
200	the_event->err_msg = strdup( "MakeStamp error. Invalid atom"
201	" assignment type" );
202	return 0;
203	break;
204	}
205	return 0;
206	}
207
208	int MakeStamps::atomEnd( event* the_event ){
209
210	the_event->err_msg = current_atom->checkMe();
211	if( the_event->err_msg != NULL ) return 0;
212
213	return 1;
214	}
215
216	int MakeStamps::newBond( event* the_event ){
217
218	current_bond = new BondStamp;
219
220	the_event->err_msg = current_mol->addBond( current_bond,
221	the_event->evt.blk_index );
222	if( the_event->err_msg != NULL ) return 0;
223
224	return 1;
225	}
226
227	int MakeStamps::bondAssign( event* the_event ){
228
229	switch( the_event->evt.asmt.asmt_type ){
230
231	case STRING:
232	current_bond->assignString( the_event->evt.asmt.lhs,
233	the_event->evt.asmt.rhs.sval );
234	return 1;
235	break;
236
237	case DOUBLE:
238	current_bond->assignDouble( the_event->evt.asmt.lhs,
239	the_event->evt.asmt.rhs.dval );
240	return 1;
241	break;
242
243	case INT:
244	current_bond->assignInt( the_event->evt.asmt.lhs,
245	the_event->evt.asmt.rhs.ival );
246	return 1;
247	break;
248
249	default:
250	the_event->err_msg = strdup( "MakeStamp error. Invalid bond"
251	" assignment type" );
252	return 0;
253	break;
254	}
255	return 0;
256	}
257
258	int MakeStamps::bondMember( event* the_event ){
259
260	current_bond->members( the_event->evt.mbr.a,
261	the_event->evt.mbr.b );
262	return 1;
263	}
264
265	int MakeStamps::bondConstraint( event* the_event ){
266
267	current_bond->constrain( the_event->evt.cnstr );
268	return 1;
269	}
270
271	int MakeStamps::bondEnd( event* the_event ){
272
273	the_event->err_msg = current_bond->checkMe();
274	if( the_event->err_msg != NULL ) return 0;
275
276	return 1;
277	}
278
279	int MakeStamps::newBend( event* the_event ){
280
281	current_bend = new BendStamp;
282
283	the_event->err_msg = current_mol->addBend( current_bend,
284	the_event->evt.blk_index );
285	if( the_event->err_msg != NULL ) return 0;
286
287	return 1;
288	}
289
290	int MakeStamps::bendAssign( event* the_event ){
291
292	switch( the_event->evt.asmt.asmt_type ){
293
294	case STRING:
295	current_bend->assignString( the_event->evt.asmt.lhs,
296	the_event->evt.asmt.rhs.sval );
297	return 1;
298	break;
299
300	case DOUBLE:
301	current_bend->assignDouble( the_event->evt.asmt.lhs,
302	the_event->evt.asmt.rhs.dval );
303	return 1;
304	break;
305
306	case INT:
307	current_bend->assignInt( the_event->evt.asmt.lhs,
308	the_event->evt.asmt.rhs.ival );
309	return 1;
310	break;
311
312	default:
313	the_event->err_msg = strdup( "MakeStamp error. Invalid bend"
314	" assignment type" );
315	return 0;
316	break;
317	}
318	return 0;
319	}
320
321	int MakeStamps::bendMember( event* the_event ){
322
323	current_bend->members( the_event->evt.mbr.a,
324	the_event->evt.mbr.b,
325	the_event->evt.mbr.c );
326	return 1;
327	}
328
329	int MakeStamps::bendConstraint( event* the_event ){
330
331	current_bend->constrain( the_event->evt.cnstr );
332	return 1;
333	}
334
335	int MakeStamps::bendEnd( event* the_event ){
336
337	the_event->err_msg = current_bend->checkMe();
338	if( the_event->err_msg != NULL ) return 0;
339
340	return 1;
341	}
342
343	int MakeStamps::newTorsion( event* the_event ){
344
345	current_torsion = new TorsionStamp;
346
347	the_event->err_msg = current_mol->addTorsion( current_torsion,
348	the_event->evt.blk_index );
349	if( the_event->err_msg != NULL ) return 0;
350
351	return 1;
352	}
353
354	int MakeStamps::torsionAssign( event* the_event ){
355
356	switch( the_event->evt.asmt.asmt_type ){
357
358	case STRING:
359	current_torsion->assignString( the_event->evt.asmt.lhs,
360	the_event->evt.asmt.rhs.sval );
361	return 1;
362	break;
363
364	case DOUBLE:
365	current_torsion->assignDouble( the_event->evt.asmt.lhs,
366	the_event->evt.asmt.rhs.dval );
367	return 1;
368	break;
369
370	case INT:
371	current_torsion->assignInt( the_event->evt.asmt.lhs,
372	the_event->evt.asmt.rhs.ival );
373	return 1;
374	break;
375
376	default:
377	the_event->err_msg = strdup( "MakeStamp error. Invalid torsion"
378	" assignment type" );
379	return 0;
380	break;
381	}
382	return 0;
383	}
384
385	int MakeStamps::torsionMember( event* the_event ){
386
387	current_torsion->members( the_event->evt.mbr.a,
388	the_event->evt.mbr.b,
389	the_event->evt.mbr.c,
390	the_event->evt.mbr.d );
391	return 1;
392	}
393
394	int MakeStamps::torsionConstraint( event* the_event ){
395
396	current_torsion->constrain( the_event->evt.cnstr );
397	return 1;
398	}
399
400	int MakeStamps::torsionEnd( event* the_event ){
401
402	the_event->err_msg = current_torsion->checkMe();
403	if( the_event->err_msg != NULL ) return 0;
404
405	return 1;
406	}