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root/OpenMD/trunk/src/brains/ForceField.cpp

Comparing trunk/src/UseTheForce/ForceField.cpp (file contents):
Revision 963 by tim, Wed May 17 21:51:42 2006 UTC vs.
Revision 1442 by gezelter, Mon May 10 17:28:26 2010 UTC

#	Line 6 | Line 6
6		* redistribute this software in source and binary code form, provided
7		* that the following conditions are met:
8		*
9	<	* 1. Acknowledgement of the program authors must be made in any
10	<	*    publication of scientific results based in part on use of the
11	<	*    program.  An acceptable form of acknowledgement is citation of
12	<	*    the article in which the program was described (Matthew
13	<	*    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14	<	*    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15	<	*    Parallel Simulation Engine for Molecular Dynamics,"
16	<	*    J. Comput. Chem. 26, pp. 252-271 (2005))
17	<	*
18	<	* 2. Redistributions of source code must retain the above copyright
9	>	* 1. Redistributions of source code must retain the above copyright
10		*    notice, this list of conditions and the following disclaimer.
11		*
12	<	* 3. Redistributions in binary form must reproduce the above copyright
12	>	* 2. Redistributions in binary form must reproduce the above copyright
13		*    notice, this list of conditions and the following disclaimer in the
14		*    documentation and/or other materials provided with the
15		*    distribution.
#	Line 37 | Line 28
28		* arising out of the use of or inability to use software, even if the
29		* University of Notre Dame has been advised of the possibility of
30		* such damages.
31	+	*
32	+	* SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
33	+	* research, please cite the appropriate papers when you publish your
34	+	* work.  Good starting points are:
35	+	*
36	+	* [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
37	+	* [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
38	+	* [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).
39	+	* [4]  Vardeman & Gezelter, in progress (2009).
40		*/
41
42		/**
#	Line 47 | Line 47
47		* @version 1.0
48		*/
49
50	+	#include <algorithm>
51		#include "UseTheForce/ForceField.hpp"
52		#include "utils/simError.h"
53	+	#include "utils/Tuple.hpp"
54		#include "UseTheForce/DarkSide/atype_interface.h"
55		#include "UseTheForce/DarkSide/fForceOptions_interface.h"
56		#include "UseTheForce/DarkSide/switcheroo_interface.h"
57	<	namespace oopse {
57	>	namespace OpenMD {
58
59		ForceField::ForceField() {
60		char* tempPath;
61		tempPath = getenv("FORCE_PARAM_PATH");
62
63		if (tempPath == NULL) {
64	<	//convert a macro from compiler to a string in c++
63	<	STR_DEFINE(ffPath_, FRC_PATH );
64	>	ffPath_ = "ORNULL(FRC_PATH)";
65		} else {
66		ffPath_ = tempPath;
67		}
#	Line 78 | Line 79 | namespace oopse {
79		return atomTypeCont_.find(keys);
80		}
81
82	<	BondType* ForceField::getBondType(const std::string &at1, const std::string &at2) {
82	>	BondType* ForceField::getBondType(const std::string &at1,
83	>	const std::string &at2) {
84		std::vector<std::string> keys;
85		keys.push_back(at1);
86		keys.push_back(at2);
#	Line 88 | Line 90 | namespace oopse {
90		if (bondType) {
91		return bondType;
92		} else {
93	<	//if no exact match found, try wild card match
94	<	return bondTypeCont_.find(keys, wildCardAtomTypeName_);
95	<	}
93	>	AtomType* atype1;
94	>	AtomType* atype2;
95	>	std::vector<std::string> at1key;
96	>	at1key.push_back(at1);
97	>	atype1 = atomTypeCont_.find(at1key);
98	>
99	>	std::vector<std::string> at2key;
100	>	at2key.push_back(at2);
101	>	atype2 = atomTypeCont_.find(at2key);
102
103	<	}
103	>	// query atom types for their chains of responsibility
104	>	std::vector<AtomType*> at1Chain = atype1->allYourBase();
105	>	std::vector<AtomType*> at2Chain = atype2->allYourBase();
106
107	<	BendType* ForceField::getBendType(const std::string &at1, const std::string &at2,
107	>	std::vector<AtomType*>::iterator i;
108	>	std::vector<AtomType*>::iterator j;
109	>
110	>	int ii = 0;
111	>	int jj = 0;
112	>	int bondTypeScore;
113	>
114	>	std::vector<std::pair<int, std::vector<std::string> > > foundBonds;
115	>
116	>	for (i = at1Chain.begin(); i != at1Chain.end(); i++) {
117	>	jj = 0;
118	>	for (j = at2Chain.begin(); j != at2Chain.end(); j++) {
119	>
120	>	bondTypeScore = ii + jj;
121	>
122	>	std::vector<std::string> myKeys;
123	>	myKeys.push_back((*i)->getName());
124	>	myKeys.push_back((*j)->getName());
125	>
126	>	BondType* bondType = bondTypeCont_.find(myKeys);
127	>	if (bondType) {
128	>	foundBonds.push_back(std::make_pair(bondTypeScore, myKeys));
129	>	}
130	>	jj++;
131	>	}
132	>	ii++;
133	>	}
134	>
135	>
136	>	if (foundBonds.size() > 0) {
137	>	// sort the foundBonds by the score:
138	>	std::sort(foundBonds.begin(), foundBonds.end());
139	>
140	>	int bestScore = foundBonds[0].first;
141	>	std::vector<std::string> theKeys = foundBonds[0].second;
142	>
143	>	BondType* bestType = bondTypeCont_.find(theKeys);
144	>
145	>	return bestType;
146	>	} else {
147	>	//if no exact match found, try wild card match
148	>	return bondTypeCont_.find(keys, wildCardAtomTypeName_);
149	>	}
150	>	}
151	>	}
152	>
153	>	BendType* ForceField::getBendType(const std::string &at1,
154	>	const std::string &at2,
155		const std::string &at3) {
156		std::vector<std::string> keys;
157		keys.push_back(at1);
#	Line 106 | Line 163 | namespace oopse {
163		if (bendType) {
164		return bendType;
165		} else {
166	<	//if no exact match found, try wild card match
167	<	return bendTypeCont_.find(keys, wildCardAtomTypeName_);
166	>
167	>	AtomType* atype1;
168	>	AtomType* atype2;
169	>	AtomType* atype3;
170	>	std::vector<std::string> at1key;
171	>	at1key.push_back(at1);
172	>	atype1 = atomTypeCont_.find(at1key);
173	>
174	>	std::vector<std::string> at2key;
175	>	at2key.push_back(at2);
176	>	atype2 = atomTypeCont_.find(at2key);
177	>
178	>	std::vector<std::string> at3key;
179	>	at3key.push_back(at3);
180	>	atype3 = atomTypeCont_.find(at3key);
181	>
182	>	// query atom types for their chains of responsibility
183	>	std::vector<AtomType*> at1Chain = atype1->allYourBase();
184	>	std::vector<AtomType*> at2Chain = atype2->allYourBase();
185	>	std::vector<AtomType*> at3Chain = atype3->allYourBase();
186	>
187	>	std::vector<AtomType*>::iterator i;
188	>	std::vector<AtomType*>::iterator j;
189	>	std::vector<AtomType*>::iterator k;
190	>
191	>	int ii = 0;
192	>	int jj = 0;
193	>	int kk = 0;
194	>	int IKscore;
195	>
196	>	std::vector<tuple3<int, int, std::vector<std::string> > > foundBends;
197	>
198	>	for (j = at2Chain.begin(); j != at2Chain.end(); j++) {
199	>	ii = 0;
200	>	for (i = at1Chain.begin(); i != at1Chain.end(); i++) {
201	>	kk = 0;
202	>	for (k = at3Chain.begin(); k != at3Chain.end(); k++) {
203	>
204	>	IKscore = ii + kk;
205	>
206	>	std::vector<std::string> myKeys;
207	>	myKeys.push_back((*i)->getName());
208	>	myKeys.push_back((*j)->getName());
209	>	myKeys.push_back((*k)->getName());
210	>
211	>	BendType* bendType = bendTypeCont_.find(myKeys);
212	>	if (bendType) {
213	>	foundBends.push_back( make_tuple3(jj, IKscore, myKeys) );
214	>	}
215	>	kk++;
216	>	}
217	>	ii++;
218	>	}
219	>	jj++;
220	>	}
221	>
222	>	if (foundBends.size() > 0) {
223	>	std::sort(foundBends.begin(), foundBends.end());
224	>	int jscore = foundBends[0].first;
225	>	int ikscore = foundBends[0].second;
226	>	std::vector<std::string> theKeys = foundBends[0].third;
227	>
228	>	BendType* bestType = bendTypeCont_.find(theKeys);
229	>	return bestType;
230	>	} else {
231	>	//if no exact match found, try wild card match
232	>	return bendTypeCont_.find(keys, wildCardAtomTypeName_);
233	>	}
234		}
235		}
236
237	<	TorsionType* ForceField::getTorsionType(const std::string &at1, const std::string &at2,
238	<	const std::string &at3, const std::string &at4) {
237	>	TorsionType* ForceField::getTorsionType(const std::string &at1,
238	>	const std::string &at2,
239	>	const std::string &at3,
240	>	const std::string &at4) {
241		std::vector<std::string> keys;
242		keys.push_back(at1);
243		keys.push_back(at2);
244		keys.push_back(at3);
245		keys.push_back(at4);
246
247	+
248	+	//try exact match first
249		TorsionType* torsionType = torsionTypeCont_.find(keys);
250		if (torsionType) {
251		return torsionType;
252		} else {
126	–	//if no exact match found, try wild card match
127	–	return torsionTypeCont_.find(keys, wildCardAtomTypeName_);
128	–	}
129	–
130	–	return torsionTypeCont_.find(keys, wildCardAtomTypeName_);
253
254	+	AtomType* atype1;
255	+	AtomType* atype2;
256	+	AtomType* atype3;
257	+	AtomType* atype4;
258	+	std::vector<std::string> at1key;
259	+	at1key.push_back(at1);
260	+	atype1 = atomTypeCont_.find(at1key);
261	+
262	+	std::vector<std::string> at2key;
263	+	at2key.push_back(at2);
264	+	atype2 = atomTypeCont_.find(at2key);
265	+
266	+	std::vector<std::string> at3key;
267	+	at3key.push_back(at3);
268	+	atype3 = atomTypeCont_.find(at3key);
269	+
270	+	std::vector<std::string> at4key;
271	+	at4key.push_back(at4);
272	+	atype4 = atomTypeCont_.find(at4key);
273	+
274	+	// query atom types for their chains of responsibility
275	+	std::vector<AtomType*> at1Chain = atype1->allYourBase();
276	+	std::vector<AtomType*> at2Chain = atype2->allYourBase();
277	+	std::vector<AtomType*> at3Chain = atype3->allYourBase();
278	+	std::vector<AtomType*> at4Chain = atype4->allYourBase();
279	+
280	+	std::vector<AtomType*>::iterator i;
281	+	std::vector<AtomType*>::iterator j;
282	+	std::vector<AtomType*>::iterator k;
283	+	std::vector<AtomType*>::iterator l;
284	+
285	+	int ii = 0;
286	+	int jj = 0;
287	+	int kk = 0;
288	+	int ll = 0;
289	+	int ILscore;
290	+	int JKscore;
291	+
292	+	std::vector<tuple3<int, int, std::vector<std::string> > > foundTorsions;
293	+
294	+	for (j = at2Chain.begin(); j != at2Chain.end(); j++) {
295	+	kk = 0;
296	+	for (k = at3Chain.begin(); k != at3Chain.end(); k++) {
297	+	ii = 0;
298	+	for (i = at1Chain.begin(); i != at1Chain.end(); i++) {
299	+	ll = 0;
300	+	for (l = at4Chain.begin(); l != at4Chain.end(); l++) {
301	+
302	+	ILscore = ii + ll;
303	+	JKscore = jj + kk;
304	+
305	+	std::vector<std::string> myKeys;
306	+	myKeys.push_back((*i)->getName());
307	+	myKeys.push_back((*j)->getName());
308	+	myKeys.push_back((*k)->getName());
309	+	myKeys.push_back((*l)->getName());
310	+
311	+	TorsionType* torsionType = torsionTypeCont_.find(myKeys);
312	+	if (torsionType) {
313	+	foundTorsions.push_back( make_tuple3(JKscore, ILscore, myKeys) );
314	+	}
315	+	ll++;
316	+	}
317	+	ii++;
318	+	}
319	+	kk++;
320	+	}
321	+	jj++;
322	+	}
323	+
324	+	if (foundTorsions.size() > 0) {
325	+	std::sort(foundTorsions.begin(), foundTorsions.end());
326	+	int jkscore = foundTorsions[0].first;
327	+	int ilscore = foundTorsions[0].second;
328	+	std::vector<std::string> theKeys = foundTorsions[0].third;
329	+
330	+	TorsionType* bestType = torsionTypeCont_.find(theKeys);
331	+	return bestType;
332	+	} else {
333	+	//if no exact match found, try wild card match
334	+	return torsionTypeCont_.find(keys, wildCardAtomTypeName_);
335	+	}
336	+	}
337		}
338
339	<	BondType* ForceField::getExactBondType(const std::string &at1, const std::string &at2){
339	>	InversionType* ForceField::getInversionType(const std::string &at1,
340	>	const std::string &at2,
341	>	const std::string &at3,
342	>	const std::string &at4) {
343		std::vector<std::string> keys;
344		keys.push_back(at1);
345		keys.push_back(at2);
346	+	keys.push_back(at3);
347	+	keys.push_back(at4);
348	+
349	+	//try exact match first
350	+	InversionType* inversionType = inversionTypeCont_.permutedFindSkippingFirstElement(keys);
351	+	if (inversionType) {
352	+	return inversionType;
353	+	} else {
354	+
355	+	AtomType* atype1;
356	+	AtomType* atype2;
357	+	AtomType* atype3;
358	+	AtomType* atype4;
359	+	std::vector<std::string> at1key;
360	+	at1key.push_back(at1);
361	+	atype1 = atomTypeCont_.find(at1key);
362	+
363	+	std::vector<std::string> at2key;
364	+	at2key.push_back(at2);
365	+	atype2 = atomTypeCont_.find(at2key);
366	+
367	+	std::vector<std::string> at3key;
368	+	at3key.push_back(at3);
369	+	atype3 = atomTypeCont_.find(at3key);
370	+
371	+	std::vector<std::string> at4key;
372	+	at4key.push_back(at4);
373	+	atype4 = atomTypeCont_.find(at4key);
374	+
375	+	// query atom types for their chains of responsibility
376	+	std::vector<AtomType*> at1Chain = atype1->allYourBase();
377	+	std::vector<AtomType*> at2Chain = atype2->allYourBase();
378	+	std::vector<AtomType*> at3Chain = atype3->allYourBase();
379	+	std::vector<AtomType*> at4Chain = atype4->allYourBase();
380	+
381	+	std::vector<AtomType*>::iterator i;
382	+	std::vector<AtomType*>::iterator j;
383	+	std::vector<AtomType*>::iterator k;
384	+	std::vector<AtomType*>::iterator l;
385	+
386	+	int ii = 0;
387	+	int jj = 0;
388	+	int kk = 0;
389	+	int ll = 0;
390	+	int Iscore;
391	+	int JKLscore;
392	+
393	+	std::vector<tuple3<int, int, std::vector<std::string> > > foundInversions;
394	+
395	+	for (j = at2Chain.begin(); j != at2Chain.end(); j++) {
396	+	kk = 0;
397	+	for (k = at3Chain.begin(); k != at3Chain.end(); k++) {
398	+	ii = 0;
399	+	for (i = at1Chain.begin(); i != at1Chain.end(); i++) {
400	+	ll = 0;
401	+	for (l = at4Chain.begin(); l != at4Chain.end(); l++) {
402	+
403	+	Iscore = ii;
404	+	JKLscore = jj + kk + ll;
405	+
406	+	std::vector<std::string> myKeys;
407	+	myKeys.push_back((*i)->getName());
408	+	myKeys.push_back((*j)->getName());
409	+	myKeys.push_back((*k)->getName());
410	+	myKeys.push_back((*l)->getName());
411	+
412	+	InversionType* inversionType = inversionTypeCont_.permutedFindSkippingFirstElement(myKeys);
413	+	if (inversionType) {
414	+	foundInversions.push_back( make_tuple3(Iscore, JKLscore, myKeys) );
415	+	}
416	+	ll++;
417	+	}
418	+	ii++;
419	+	}
420	+	kk++;
421	+	}
422	+	jj++;
423	+	}
424	+
425	+	if (foundInversions.size() > 0) {
426	+	std::sort(foundInversions.begin(), foundInversions.end());
427	+	int iscore = foundInversions[0].first;
428	+	int jklscore = foundInversions[0].second;
429	+	std::vector<std::string> theKeys = foundInversions[0].third;
430	+
431	+	InversionType* bestType = inversionTypeCont_.permutedFindSkippingFirstElement(theKeys);
432	+	return bestType;
433	+	} else {
434	+	//if no exact match found, try wild card match
435	+	return inversionTypeCont_.find(keys, wildCardAtomTypeName_);
436	+	}
437	+	}
438	+	}
439	+
440	+	NonBondedInteractionType* ForceField::getNonBondedInteractionType(const std::string &at1, const std::string &at2) {
441	+	std::vector<std::string> keys;
442	+	keys.push_back(at1);
443	+	keys.push_back(at2);
444	+
445	+	//try exact match first
446	+	NonBondedInteractionType* nbiType = nonBondedInteractionTypeCont_.find(keys);
447	+	if (nbiType) {
448	+	return nbiType;
449	+	} else {
450	+	//if no exact match found, try wild card match
451	+	return nonBondedInteractionTypeCont_.find(keys, wildCardAtomTypeName_);
452	+	}
453	+	}
454	+
455	+	BondType* ForceField::getExactBondType(const std::string &at1,
456	+	const std::string &at2){
457	+	std::vector<std::string> keys;
458	+	keys.push_back(at1);
459	+	keys.push_back(at2);
460		return bondTypeCont_.find(keys);
461		}
462	<
463	<	BendType* ForceField::getExactBendType(const std::string &at1, const std::string &at2,
462	>
463	>	BendType* ForceField::getExactBendType(const std::string &at1,
464	>	const std::string &at2,
465		const std::string &at3){
466		std::vector<std::string> keys;
467		keys.push_back(at1);
#	Line 146 | Line 469 | namespace oopse {
469		keys.push_back(at3);
470		return bendTypeCont_.find(keys);
471		}
472	<
473	<	TorsionType* ForceField::getExactTorsionType(const std::string &at1, const std::string &at2,
474	<	const std::string &at3, const std::string &at4){
472	>
473	>	TorsionType* ForceField::getExactTorsionType(const std::string &at1,
474	>	const std::string &at2,
475	>	const std::string &at3,
476	>	const std::string &at4){
477		std::vector<std::string> keys;
478		keys.push_back(at1);
479		keys.push_back(at2);
#	Line 156 | Line 481 | namespace oopse {
481		keys.push_back(at4);
482		return torsionTypeCont_.find(keys);
483		}
484	+
485	+	InversionType* ForceField::getExactInversionType(const std::string &at1,
486	+	const std::string &at2,
487	+	const std::string &at3,
488	+	const std::string &at4){
489	+	std::vector<std::string> keys;
490	+	keys.push_back(at1);
491	+	keys.push_back(at2);
492	+	keys.push_back(at3);
493	+	keys.push_back(at4);
494	+	return inversionTypeCont_.find(keys);
495	+	}
496	+
497	+	NonBondedInteractionType* ForceField::getExactNonBondedInteractionType(const std::string &at1, const std::string &at2){
498	+	std::vector<std::string> keys;
499	+	keys.push_back(at1);
500	+	keys.push_back(at2);
501	+	return nonBondedInteractionTypeCont_.find(keys);
502	+	}
503	+
504	+
505		bool ForceField::addAtomType(const std::string &at, AtomType* atomType) {
506		std::vector<std::string> keys;
507		keys.push_back(at);
508		return atomTypeCont_.add(keys, atomType);
509		}
510
511	<	bool ForceField::addBondType(const std::string &at1, const std::string &at2, BondType* bondType) {
511	>	bool ForceField::replaceAtomType(const std::string &at, AtomType* atomType) {
512		std::vector<std::string> keys;
513	+	keys.push_back(at);
514	+	return atomTypeCont_.replace(keys, atomType);
515	+	}
516	+
517	+	bool ForceField::addBondType(const std::string &at1, const std::string &at2,
518	+	BondType* bondType) {
519	+	std::vector<std::string> keys;
520		keys.push_back(at1);
521		keys.push_back(at2);
522	<	return bondTypeCont_.add(keys, bondType);
170	<
522	>	return bondTypeCont_.add(keys, bondType);
523		}
524	<
524	>
525		bool ForceField::addBendType(const std::string &at1, const std::string &at2,
526		const std::string &at3, BendType* bendType) {
527		std::vector<std::string> keys;
#	Line 178 | Line 530 | namespace oopse {
530		keys.push_back(at3);
531		return bendTypeCont_.add(keys, bendType);
532		}
533	<
534	<	bool ForceField::addTorsionType(const std::string &at1, const std::string &at2,
535	<	const std::string &at3, const std::string &at4, TorsionType* torsionType) {
533	>
534	>	bool ForceField::addTorsionType(const std::string &at1,
535	>	const std::string &at2,
536	>	const std::string &at3,
537	>	const std::string &at4,
538	>	TorsionType* torsionType) {
539		std::vector<std::string> keys;
540		keys.push_back(at1);
541		keys.push_back(at2);
#	Line 189 | Line 544 | namespace oopse {
544		return torsionTypeCont_.add(keys, torsionType);
545		}
546
547	+	bool ForceField::addInversionType(const std::string &at1,
548	+	const std::string &at2,
549	+	const std::string &at3,
550	+	const std::string &at4,
551	+	InversionType* inversionType) {
552	+	std::vector<std::string> keys;
553	+	keys.push_back(at1);
554	+	keys.push_back(at2);
555	+	keys.push_back(at3);
556	+	keys.push_back(at4);
557	+	return inversionTypeCont_.add(keys, inversionType);
558	+	}
559	+
560	+	bool ForceField::addNonBondedInteractionType(const std::string &at1,
561	+	const std::string &at2,
562	+	NonBondedInteractionType* nbiType) {
563	+	std::vector<std::string> keys;
564	+	keys.push_back(at1);
565	+	keys.push_back(at2);
566	+	return nonBondedInteractionTypeCont_.add(keys, nbiType);
567	+	}
568	+
569		RealType ForceField::getRcutFromAtomType(AtomType* at) {
570		/**@todo */
571		GenericData* data;
572		RealType rcut = 0.0;
573	<
573	>
574		if (at->isLennardJones()) {
575		data = at->getPropertyByName("LennardJones");
576		if (data != NULL) {
577		LJParamGenericData* ljData = dynamic_cast<LJParamGenericData*>(data);
578	<
578	>
579		if (ljData != NULL) {
580		LJParam ljParam = ljData->getData();
581	<
581	>
582		//by default use 2.5*sigma as cutoff radius
583		rcut = 2.5 * ljParam.sigma;
584	<
584	>
585		} else {
586		sprintf( painCave.errMsg,
587		"Can not cast GenericData to LJParam\n");
588	<	painCave.severity = OOPSE_ERROR;
588	>	painCave.severity = OPENMD_ERROR;
589		painCave.isFatal = 1;
590		simError();
591		}
592		} else {
593		sprintf( painCave.errMsg, "Can not find Parameters for LennardJones\n");
594	<	painCave.severity = OOPSE_ERROR;
594	>	painCave.severity = OPENMD_ERROR;
595		painCave.isFatal = 1;
596		simError();
597		}
598		}
222	–
599		return rcut;
600		}
601	+
602
226	–
603		ifstrstream* ForceField::openForceFieldFile(const std::string& filename) {
604		std::string forceFieldFilename(filename);
605		ifstrstream* ffStream = new ifstrstream();
#	Line 245 | Line 621 | namespace oopse {
621		"\tHave you tried setting the FORCE_PARAM_PATH environment "
622		"variable?\n",
623		forceFieldFilename.c_str() );
624	<	painCave.severity = OOPSE_ERROR;
624	>	painCave.severity = OPENMD_ERROR;
625		painCave.isFatal = 1;
626		simError();
627		}
628		}
253	–
629		return ffStream;
255	–
630		}
631
632		void ForceField::setFortranForceOptions(){
#	Line 260 | Line 634 | namespace oopse {
634		forceFieldOptions_.makeFortranOptions(theseFortranOptions);
635		setfForceOptions(&theseFortranOptions);
636		}
637	<	} //end namespace oopse
637	>	} //end namespace OpenMD

Comparing trunk/src/UseTheForce/ForceField.cpp (property svn:keywords):
Revision 963 by tim, Wed May 17 21:51:42 2006 UTC vs.
Revision 1442 by gezelter, Mon May 10 17:28:26 2010 UTC

#	Line 0 | Line 1
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