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

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trunk/src/UseTheForce/ForceField.cpp (file contents), Revision 1195 by cpuglis, Thu Dec 6 20:04:02 2007 UTC vs.
branches/development/src/UseTheForce/ForceField.cpp (file contents), Revision 1710 by gezelter, Fri May 18 21:44:02 2012 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]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40	+	* [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41		*/
42
43		/**
#	Line 47 | Line 48
48		* @version 1.0
49		*/
50
51	+	#include <algorithm>
52		#include "UseTheForce/ForceField.hpp"
53		#include "utils/simError.h"
54	<	#include "UseTheForce/DarkSide/atype_interface.h"
55	<	#include "UseTheForce/DarkSide/fForceOptions_interface.h"
54	<	#include "UseTheForce/DarkSide/switcheroo_interface.h"
55	<	namespace oopse {
54	>	#include "utils/Tuple.hpp"
55	>	#include "types/LennardJonesAdapter.hpp"
56
57	+	namespace OpenMD {
58	+
59		ForceField::ForceField() {
60	+
61		char* tempPath;
62		tempPath = getenv("FORCE_PARAM_PATH");
63	<
63	>
64		if (tempPath == NULL) {
65		//convert a macro from compiler to a string in c++
66		STR_DEFINE(ffPath_, FRC_PATH );
#	Line 66 | Line 69 | namespace oopse {
69		}
70		}
71
72	<
73	<	ForceField::~ForceField() {
74	<	deleteAtypes();
75	<	deleteSwitch();
76	<	}
77	<
72	>	/**
73	>	* getAtomType by string
74	>	*
75	>	* finds the requested atom type in this force field using the string
76	>	* name of the atom type.
77	>	*/
78		AtomType* ForceField::getAtomType(const std::string &at) {
79		std::vector<std::string> keys;
80		keys.push_back(at);
81		return atomTypeCont_.find(keys);
82		}
83
84	+	/**
85	+	* getAtomType by ident
86	+	*
87	+	* finds the requested atom type in this force field using the
88	+	* integer ident instead of the string name of the atom type.
89	+	*/
90	+	AtomType* ForceField::getAtomType(int ident) {
91	+	std::string at = atypeIdentToName.find(ident)->second;
92	+	return getAtomType(at);
93	+	}
94	+
95		BondType* ForceField::getBondType(const std::string &at1,
96		const std::string &at2) {
97		std::vector<std::string> keys;
#	Line 89 | Line 103 | namespace oopse {
103		if (bondType) {
104		return bondType;
105		} else {
106	<	//if no exact match found, try wild card match
107	<	return bondTypeCont_.find(keys, wildCardAtomTypeName_);
106	>	AtomType* atype1;
107	>	AtomType* atype2;
108	>	std::vector<std::string> at1key;
109	>	at1key.push_back(at1);
110	>	atype1 = atomTypeCont_.find(at1key);
111	>
112	>	std::vector<std::string> at2key;
113	>	at2key.push_back(at2);
114	>	atype2 = atomTypeCont_.find(at2key);
115	>
116	>	// query atom types for their chains of responsibility
117	>	std::vector<AtomType*> at1Chain = atype1->allYourBase();
118	>	std::vector<AtomType*> at2Chain = atype2->allYourBase();
119	>
120	>	std::vector<AtomType*>::iterator i;
121	>	std::vector<AtomType*>::iterator j;
122	>
123	>	int ii = 0;
124	>	int jj = 0;
125	>	int bondTypeScore;
126	>
127	>	std::vector<std::pair<int, std::vector<std::string> > > foundBonds;
128	>
129	>	for (i = at1Chain.begin(); i != at1Chain.end(); i++) {
130	>	jj = 0;
131	>	for (j = at2Chain.begin(); j != at2Chain.end(); j++) {
132	>
133	>	bondTypeScore = ii + jj;
134	>
135	>	std::vector<std::string> myKeys;
136	>	myKeys.push_back((*i)->getName());
137	>	myKeys.push_back((*j)->getName());
138	>
139	>	BondType* bondType = bondTypeCont_.find(myKeys);
140	>	if (bondType) {
141	>	foundBonds.push_back(std::make_pair(bondTypeScore, myKeys));
142	>	}
143	>	jj++;
144	>	}
145	>	ii++;
146	>	}
147	>
148	>
149	>	if (foundBonds.size() > 0) {
150	>	// sort the foundBonds by the score:
151	>	std::sort(foundBonds.begin(), foundBonds.end());
152	>
153	>	int bestScore = foundBonds[0].first;
154	>	std::vector<std::string> theKeys = foundBonds[0].second;
155	>
156	>	BondType* bestType = bondTypeCont_.find(theKeys);
157	>
158	>	return bestType;
159	>	} else {
160	>	//if no exact match found, try wild card match
161	>	return bondTypeCont_.find(keys, wildCardAtomTypeName_);
162	>	}
163		}
164		}
165	<
165	>
166		BendType* ForceField::getBendType(const std::string &at1,
167		const std::string &at2,
168		const std::string &at3) {
#	Line 107 | Line 176 | namespace oopse {
176		if (bendType) {
177		return bendType;
178		} else {
179	<	//if no exact match found, try wild card match
180	<	return bendTypeCont_.find(keys, wildCardAtomTypeName_);
179	>
180	>	AtomType* atype1;
181	>	AtomType* atype2;
182	>	AtomType* atype3;
183	>	std::vector<std::string> at1key;
184	>	at1key.push_back(at1);
185	>	atype1 = atomTypeCont_.find(at1key);
186	>
187	>	std::vector<std::string> at2key;
188	>	at2key.push_back(at2);
189	>	atype2 = atomTypeCont_.find(at2key);
190	>
191	>	std::vector<std::string> at3key;
192	>	at3key.push_back(at3);
193	>	atype3 = atomTypeCont_.find(at3key);
194	>
195	>	// query atom types for their chains of responsibility
196	>	std::vector<AtomType*> at1Chain = atype1->allYourBase();
197	>	std::vector<AtomType*> at2Chain = atype2->allYourBase();
198	>	std::vector<AtomType*> at3Chain = atype3->allYourBase();
199	>
200	>	std::vector<AtomType*>::iterator i;
201	>	std::vector<AtomType*>::iterator j;
202	>	std::vector<AtomType*>::iterator k;
203	>
204	>	int ii = 0;
205	>	int jj = 0;
206	>	int kk = 0;
207	>	int IKscore;
208	>
209	>	std::vector<tuple3<int, int, std::vector<std::string> > > foundBends;
210	>
211	>	for (j = at2Chain.begin(); j != at2Chain.end(); j++) {
212	>	ii = 0;
213	>	for (i = at1Chain.begin(); i != at1Chain.end(); i++) {
214	>	kk = 0;
215	>	for (k = at3Chain.begin(); k != at3Chain.end(); k++) {
216	>
217	>	IKscore = ii + kk;
218	>
219	>	std::vector<std::string> myKeys;
220	>	myKeys.push_back((*i)->getName());
221	>	myKeys.push_back((*j)->getName());
222	>	myKeys.push_back((*k)->getName());
223	>
224	>	BendType* bendType = bendTypeCont_.find(myKeys);
225	>	if (bendType) {
226	>	foundBends.push_back( make_tuple3(jj, IKscore, myKeys) );
227	>	}
228	>	kk++;
229	>	}
230	>	ii++;
231	>	}
232	>	jj++;
233	>	}
234	>
235	>	if (foundBends.size() > 0) {
236	>	std::sort(foundBends.begin(), foundBends.end());
237	>	int jscore = foundBends[0].first;
238	>	int ikscore = foundBends[0].second;
239	>	std::vector<std::string> theKeys = foundBends[0].third;
240	>
241	>	BendType* bestType = bendTypeCont_.find(theKeys);
242	>	return bestType;
243	>	} else {
244	>	//if no exact match found, try wild card match
245	>	return bendTypeCont_.find(keys, wildCardAtomTypeName_);
246	>	}
247		}
248		}
249
#	Line 122 | Line 257 | namespace oopse {
257		keys.push_back(at3);
258		keys.push_back(at4);
259
260	+
261	+	//try exact match first
262		TorsionType* torsionType = torsionTypeCont_.find(keys);
263		if (torsionType) {
264		return torsionType;
265		} else {
266	<	//if no exact match found, try wild card match
267	<	return torsionTypeCont_.find(keys, wildCardAtomTypeName_);
268	<	}
269	<
270	<	return torsionTypeCont_.find(keys, wildCardAtomTypeName_);
266	>
267	>	AtomType* atype1;
268	>	AtomType* atype2;
269	>	AtomType* atype3;
270	>	AtomType* atype4;
271	>	std::vector<std::string> at1key;
272	>	at1key.push_back(at1);
273	>	atype1 = atomTypeCont_.find(at1key);
274	>
275	>	std::vector<std::string> at2key;
276	>	at2key.push_back(at2);
277	>	atype2 = atomTypeCont_.find(at2key);
278	>
279	>	std::vector<std::string> at3key;
280	>	at3key.push_back(at3);
281	>	atype3 = atomTypeCont_.find(at3key);
282	>
283	>	std::vector<std::string> at4key;
284	>	at4key.push_back(at4);
285	>	atype4 = atomTypeCont_.find(at4key);
286	>
287	>	// query atom types for their chains of responsibility
288	>	std::vector<AtomType*> at1Chain = atype1->allYourBase();
289	>	std::vector<AtomType*> at2Chain = atype2->allYourBase();
290	>	std::vector<AtomType*> at3Chain = atype3->allYourBase();
291	>	std::vector<AtomType*> at4Chain = atype4->allYourBase();
292	>
293	>	std::vector<AtomType*>::iterator i;
294	>	std::vector<AtomType*>::iterator j;
295	>	std::vector<AtomType*>::iterator k;
296	>	std::vector<AtomType*>::iterator l;
297	>
298	>	int ii = 0;
299	>	int jj = 0;
300	>	int kk = 0;
301	>	int ll = 0;
302	>	int ILscore;
303	>	int JKscore;
304	>
305	>	std::vector<tuple3<int, int, std::vector<std::string> > > foundTorsions;
306	>
307	>	for (j = at2Chain.begin(); j != at2Chain.end(); j++) {
308	>	kk = 0;
309	>	for (k = at3Chain.begin(); k != at3Chain.end(); k++) {
310	>	ii = 0;
311	>	for (i = at1Chain.begin(); i != at1Chain.end(); i++) {
312	>	ll = 0;
313	>	for (l = at4Chain.begin(); l != at4Chain.end(); l++) {
314	>
315	>	ILscore = ii + ll;
316	>	JKscore = jj + kk;
317	>
318	>	std::vector<std::string> myKeys;
319	>	myKeys.push_back((*i)->getName());
320	>	myKeys.push_back((*j)->getName());
321	>	myKeys.push_back((*k)->getName());
322	>	myKeys.push_back((*l)->getName());
323	>
324	>	TorsionType* torsionType = torsionTypeCont_.find(myKeys);
325	>	if (torsionType) {
326	>	foundTorsions.push_back( make_tuple3(JKscore, ILscore, myKeys) );
327	>	}
328	>	ll++;
329	>	}
330	>	ii++;
331	>	}
332	>	kk++;
333	>	}
334	>	jj++;
335	>	}
336	>
337	>	if (foundTorsions.size() > 0) {
338	>	std::sort(foundTorsions.begin(), foundTorsions.end());
339	>	int jkscore = foundTorsions[0].first;
340	>	int ilscore = foundTorsions[0].second;
341	>	std::vector<std::string> theKeys = foundTorsions[0].third;
342	>
343	>	TorsionType* bestType = torsionTypeCont_.find(theKeys);
344	>	return bestType;
345	>	} else {
346	>	//if no exact match found, try wild card match
347	>	return torsionTypeCont_.find(keys, wildCardAtomTypeName_);
348	>	}
349	>	}
350		}
351
352	+	InversionType* ForceField::getInversionType(const std::string &at1,
353	+	const std::string &at2,
354	+	const std::string &at3,
355	+	const std::string &at4) {
356	+	std::vector<std::string> keys;
357	+	keys.push_back(at1);
358	+	keys.push_back(at2);
359	+	keys.push_back(at3);
360	+	keys.push_back(at4);
361	+
362	+	//try exact match first
363	+	InversionType* inversionType = inversionTypeCont_.permutedFindSkippingFirstElement(keys);
364	+	if (inversionType) {
365	+	return inversionType;
366	+	} else {
367	+
368	+	AtomType* atype1;
369	+	AtomType* atype2;
370	+	AtomType* atype3;
371	+	AtomType* atype4;
372	+	std::vector<std::string> at1key;
373	+	at1key.push_back(at1);
374	+	atype1 = atomTypeCont_.find(at1key);
375	+
376	+	std::vector<std::string> at2key;
377	+	at2key.push_back(at2);
378	+	atype2 = atomTypeCont_.find(at2key);
379	+
380	+	std::vector<std::string> at3key;
381	+	at3key.push_back(at3);
382	+	atype3 = atomTypeCont_.find(at3key);
383	+
384	+	std::vector<std::string> at4key;
385	+	at4key.push_back(at4);
386	+	atype4 = atomTypeCont_.find(at4key);
387	+
388	+	// query atom types for their chains of responsibility
389	+	std::vector<AtomType*> at1Chain = atype1->allYourBase();
390	+	std::vector<AtomType*> at2Chain = atype2->allYourBase();
391	+	std::vector<AtomType*> at3Chain = atype3->allYourBase();
392	+	std::vector<AtomType*> at4Chain = atype4->allYourBase();
393	+
394	+	std::vector<AtomType*>::iterator i;
395	+	std::vector<AtomType*>::iterator j;
396	+	std::vector<AtomType*>::iterator k;
397	+	std::vector<AtomType*>::iterator l;
398	+
399	+	int ii = 0;
400	+	int jj = 0;
401	+	int kk = 0;
402	+	int ll = 0;
403	+	int Iscore;
404	+	int JKLscore;
405	+
406	+	std::vector<tuple3<int, int, std::vector<std::string> > > foundInversions;
407	+
408	+	for (j = at2Chain.begin(); j != at2Chain.end(); j++) {
409	+	kk = 0;
410	+	for (k = at3Chain.begin(); k != at3Chain.end(); k++) {
411	+	ii = 0;
412	+	for (i = at1Chain.begin(); i != at1Chain.end(); i++) {
413	+	ll = 0;
414	+	for (l = at4Chain.begin(); l != at4Chain.end(); l++) {
415	+
416	+	Iscore = ii;
417	+	JKLscore = jj + kk + ll;
418	+
419	+	std::vector<std::string> myKeys;
420	+	myKeys.push_back((*i)->getName());
421	+	myKeys.push_back((*j)->getName());
422	+	myKeys.push_back((*k)->getName());
423	+	myKeys.push_back((*l)->getName());
424	+
425	+	InversionType* inversionType = inversionTypeCont_.permutedFindSkippingFirstElement(myKeys);
426	+	if (inversionType) {
427	+	foundInversions.push_back( make_tuple3(Iscore, JKLscore, myKeys) );
428	+	}
429	+	ll++;
430	+	}
431	+	ii++;
432	+	}
433	+	kk++;
434	+	}
435	+	jj++;
436	+	}
437	+
438	+	if (foundInversions.size() > 0) {
439	+	std::sort(foundInversions.begin(), foundInversions.end());
440	+	int iscore = foundInversions[0].first;
441	+	int jklscore = foundInversions[0].second;
442	+	std::vector<std::string> theKeys = foundInversions[0].third;
443	+
444	+	InversionType* bestType = inversionTypeCont_.permutedFindSkippingFirstElement(theKeys);
445	+	return bestType;
446	+	} else {
447	+	//if no exact match found, try wild card match
448	+	return inversionTypeCont_.find(keys, wildCardAtomTypeName_);
449	+	}
450	+	}
451	+	}
452	+
453		NonBondedInteractionType* ForceField::getNonBondedInteractionType(const std::string &at1, const std::string &at2) {
454	+
455		std::vector<std::string> keys;
456		keys.push_back(at1);
457		keys.push_back(at2);
#	Line 143 | Line 461 | namespace oopse {
461		if (nbiType) {
462		return nbiType;
463		} else {
464	<	//if no exact match found, try wild card match
465	<	return nonBondedInteractionTypeCont_.find(keys, wildCardAtomTypeName_);
466	<	}
464	>	AtomType* atype1;
465	>	AtomType* atype2;
466	>	std::vector<std::string> at1key;
467	>	at1key.push_back(at1);
468	>	atype1 = atomTypeCont_.find(at1key);
469	>
470	>	std::vector<std::string> at2key;
471	>	at2key.push_back(at2);
472	>	atype2 = atomTypeCont_.find(at2key);
473	>
474	>	// query atom types for their chains of responsibility
475	>	std::vector<AtomType*> at1Chain = atype1->allYourBase();
476	>	std::vector<AtomType*> at2Chain = atype2->allYourBase();
477	>
478	>	std::vector<AtomType*>::iterator i;
479	>	std::vector<AtomType*>::iterator j;
480	>
481	>	int ii = 0;
482	>	int jj = 0;
483	>	int nbiTypeScore;
484	>
485	>	std::vector<std::pair<int, std::vector<std::string> > > foundNBI;
486	>
487	>	for (i = at1Chain.begin(); i != at1Chain.end(); i++) {
488	>	jj = 0;
489	>	for (j = at2Chain.begin(); j != at2Chain.end(); j++) {
490	>
491	>	nbiTypeScore = ii + jj;
492	>
493	>	std::vector<std::string> myKeys;
494	>	myKeys.push_back((*i)->getName());
495	>	myKeys.push_back((*j)->getName());
496	>
497	>	NonBondedInteractionType* nbiType = nonBondedInteractionTypeCont_.find(myKeys);
498	>	if (nbiType) {
499	>	foundNBI.push_back(std::make_pair(nbiTypeScore, myKeys));
500	>	}
501	>	jj++;
502	>	}
503	>	ii++;
504	>	}
505	>
506	>
507	>	if (foundNBI.size() > 0) {
508	>	// sort the foundNBI by the score:
509	>	std::sort(foundNBI.begin(), foundNBI.end());
510	>
511	>	int bestScore = foundNBI[0].first;
512	>	std::vector<std::string> theKeys = foundNBI[0].second;
513	>
514	>	NonBondedInteractionType* bestType = nonBondedInteractionTypeCont_.find(theKeys);
515	>	return bestType;
516	>	} else {
517	>	//if no exact match found, try wild card match
518	>	return nonBondedInteractionTypeCont_.find(keys, wildCardAtomTypeName_);
519	>	}
520	>	}
521		}
522
523		BondType* ForceField::getExactBondType(const std::string &at1,
#	Line 177 | Line 549 | namespace oopse {
549		keys.push_back(at4);
550		return torsionTypeCont_.find(keys);
551		}
552	<
552	>
553	>	InversionType* ForceField::getExactInversionType(const std::string &at1,
554	>	const std::string &at2,
555	>	const std::string &at3,
556	>	const std::string &at4){
557	>	std::vector<std::string> keys;
558	>	keys.push_back(at1);
559	>	keys.push_back(at2);
560	>	keys.push_back(at3);
561	>	keys.push_back(at4);
562	>	return inversionTypeCont_.find(keys);
563	>	}
564	>
565		NonBondedInteractionType* ForceField::getExactNonBondedInteractionType(const std::string &at1, const std::string &at2){
566		std::vector<std::string> keys;
567		keys.push_back(at1);
568		keys.push_back(at2);
569		return nonBondedInteractionTypeCont_.find(keys);
570		}
571	+
572
188	–
573		bool ForceField::addAtomType(const std::string &at, AtomType* atomType) {
574		std::vector<std::string> keys;
575		keys.push_back(at);
576	+	atypeIdentToName[atomType->getIdent()] = at;
577		return atomTypeCont_.add(keys, atomType);
578		}
579
580	+	bool ForceField::replaceAtomType(const std::string &at, AtomType* atomType) {
581	+	std::vector<std::string> keys;
582	+	keys.push_back(at);
583	+	atypeIdentToName[atomType->getIdent()] = at;
584	+	return atomTypeCont_.replace(keys, atomType);
585	+	}
586	+
587		bool ForceField::addBondType(const std::string &at1, const std::string &at2,
588		BondType* bondType) {
589		std::vector<std::string> keys;
#	Line 222 | Line 614 | namespace oopse {
614		return torsionTypeCont_.add(keys, torsionType);
615		}
616
617	+	bool ForceField::addInversionType(const std::string &at1,
618	+	const std::string &at2,
619	+	const std::string &at3,
620	+	const std::string &at4,
621	+	InversionType* inversionType) {
622	+	std::vector<std::string> keys;
623	+	keys.push_back(at1);
624	+	keys.push_back(at2);
625	+	keys.push_back(at3);
626	+	keys.push_back(at4);
627	+	return inversionTypeCont_.add(keys, inversionType);
628	+	}
629	+
630		bool ForceField::addNonBondedInteractionType(const std::string &at1,
631		const std::string &at2,
632		NonBondedInteractionType* nbiType) {
#	Line 232 | Line 637 | namespace oopse {
637		}
638
639		RealType ForceField::getRcutFromAtomType(AtomType* at) {
235	–	/**@todo */
236	–	GenericData* data;
640		RealType rcut = 0.0;
641
642	<	if (at->isLennardJones()) {
643	<	data = at->getPropertyByName("LennardJones");
644	<	if (data != NULL) {
242	<	LJParamGenericData* ljData = dynamic_cast<LJParamGenericData*>(data);
243	<
244	<	if (ljData != NULL) {
245	<	LJParam ljParam = ljData->getData();
246	<
247	<	//by default use 2.5*sigma as cutoff radius
248	<	rcut = 2.5 * ljParam.sigma;
249	<
250	<	} else {
251	<	sprintf( painCave.errMsg,
252	<	"Can not cast GenericData to LJParam\n");
253	<	painCave.severity = OOPSE_ERROR;
254	<	painCave.isFatal = 1;
255	<	simError();
256	<	}
257	<	} else {
258	<	sprintf( painCave.errMsg, "Can not find Parameters for LennardJones\n");
259	<	painCave.severity = OOPSE_ERROR;
260	<	painCave.isFatal = 1;
261	<	simError();
262	<	}
642	>	LennardJonesAdapter lja = LennardJonesAdapter(at);
643	>	if (lja.isLennardJones()) {
644	>	rcut = 2.5 * lja.getSigma();
645		}
646		return rcut;
647		}
#	Line 286 | Line 668 | namespace oopse {
668		"\tHave you tried setting the FORCE_PARAM_PATH environment "
669		"variable?\n",
670		forceFieldFilename.c_str() );
671	<	painCave.severity = OOPSE_ERROR;
671	>	painCave.severity = OPENMD_ERROR;
672		painCave.isFatal = 1;
673		simError();
674		}
#	Line 294 | Line 676 | namespace oopse {
676		return ffStream;
677		}
678
679	<	void ForceField::setFortranForceOptions(){
298	<	ForceOptions theseFortranOptions;
299	<	forceFieldOptions_.makeFortranOptions(theseFortranOptions);
300	<	setfForceOptions(&theseFortranOptions);
301	<	}
302	<	} //end namespace oopse
679	>	} //end namespace OpenMD

Comparing:
trunk/src/UseTheForce/ForceField.cpp (property svn:keywords), Revision 1195 by cpuglis, Thu Dec 6 20:04:02 2007 UTC vs.
branches/development/src/UseTheForce/ForceField.cpp (property svn:keywords), Revision 1710 by gezelter, Fri May 18 21:44:02 2012 UTC

#	Line 0 | Line 1
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