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root/OpenMD/trunk/src/selection/SelectionEvaluator.cpp

Comparing trunk/src/selection/SelectionEvaluator.cpp (file contents):
Revision 963 by tim, Wed May 17 21:51:42 2006 UTC vs.
Revision 1816 by gezelter, Fri Dec 7 18:33:33 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		#include <stack>
#	Line 45 | Line 46
46		#include "primitives/DirectionalAtom.hpp"
47		#include "primitives/RigidBody.hpp"
48		#include "primitives/Molecule.hpp"
49	+	#include "io/ifstrstream.hpp"
50	+	#include "types/FixedChargeAdapter.hpp"
51	+	#include "types/FluctuatingChargeAdapter.hpp"
52
49	–	namespace oopse {
53
54	+	namespace OpenMD {
55
56	+
57		SelectionEvaluator::SelectionEvaluator(SimInfo* si)
58	<	: info(si), nameFinder(info), distanceFinder(info), indexFinder(info), isLoaded_(false){
59	<
60	<	nStuntDouble = info->getNGlobalAtoms() + info->getNRigidBodies();
58	>	: info(si), nameFinder(info), distanceFinder(info), hullFinder(info),
59	>	indexFinder(info),
60	>	isLoaded_(false){
61	>	nStuntDouble = info->getNGlobalAtoms() + info->getNGlobalRigidBodies();
62		}
63
64	<	bool SelectionEvaluator::loadScript(const std::string& filename, const std::string& script) {
64	>	bool SelectionEvaluator::loadScript(const std::string& filename,
65	>	const std::string& script) {
66		clearDefinitionsAndLoadPredefined();
67		this->filename = filename;
68		this->script = script;
69		if (! compiler.compile(filename, script)) {
70		error = true;
71		errorMessage = compiler.getErrorMessage();
72	<	std::cerr << "SelectionCompiler Error: " << errorMessage << std::endl;
72	>
73	>	sprintf( painCave.errMsg,
74	>	"SelectionCompiler Error: %s\n", errorMessage.c_str());
75	>	painCave.severity = OPENMD_ERROR;
76	>	painCave.isFatal = 1;
77	>	simError();
78		return false;
79		}
80
#	Line 100 | Line 112 | namespace oopse {
112		return loadScriptFileInternal(filename);
113		}
114
115	<	bool SelectionEvaluator::loadScriptFileInternal(const  std::string & filename) {
116	<	std::ifstream ifs(filename.c_str());
115	>	bool SelectionEvaluator::loadScriptFileInternal(const std::string & filename) {
116	>	ifstrstream ifs(filename.c_str());
117		if (!ifs.is_open()) {
118		return false;
119		}
120	<
120	>
121		const int bufferSize = 65535;
122		char buffer[bufferSize];
123		std::string script;
#	Line 114 | Line 126 | namespace oopse {
126		}
127		return loadScript(filename, script);
128		}
129	<
130	<	void SelectionEvaluator::instructionDispatchLoop(OOPSEBitSet& bs){
129	>
130	>	void SelectionEvaluator::instructionDispatchLoop(OpenMDBitSet& bs){
131
132		while ( pc < aatoken.size()) {
133		statement = aatoken[pc++];
#	Line 136 | Line 148 | namespace oopse {
148
149		}
150
151	<	OOPSEBitSet SelectionEvaluator::expression(const std::vector<Token>& code, int pcStart) {
140	<	OOPSEBitSet bs;
141	<	std::stack<OOPSEBitSet> stack;
151	>	void SelectionEvaluator::instructionDispatchLoop(OpenMDBitSet& bs, int frame){
152
153	<	for (int pc = pcStart; pc < code.size(); ++pc) {
153	>	while ( pc < aatoken.size()) {
154	>	statement = aatoken[pc++];
155	>	statementLength = statement.size();
156	>	Token token = statement[0];
157	>	switch (token.tok) {
158	>	case Token::define:
159	>	define();
160	>	break;
161	>	case Token::select:
162	>	select(bs, frame);
163	>	break;
164	>	default:
165	>	unrecognizedCommand(token);
166	>	return;
167	>	}
168	>	}
169	>
170	>	}
171	>
172	>	OpenMDBitSet SelectionEvaluator::expression(const std::vector<Token>& code,
173	>	int pcStart) {
174	>	OpenMDBitSet bs;
175	>	std::stack<OpenMDBitSet> stack;
176	>
177	>	for (unsigned int pc = pcStart; pc < code.size(); ++pc) {
178		Token instruction = code[pc];
179
180		switch (instruction.tok) {
#	Line 149 | Line 183 | namespace oopse {
183		case Token::expressionEnd:
184		break;
185		case Token::all:
186	<	bs = OOPSEBitSet(nStuntDouble);
153	<	bs.setAll();
186	>	bs = allInstruction();
187		stack.push(bs);
188		break;
189		case Token::none:
190	<	bs = OOPSEBitSet(nStuntDouble);
190	>	bs = OpenMDBitSet(nStuntDouble);
191		stack.push(bs);
192		break;
193		case Token::opOr:
#	Line 171 | Line 204 | namespace oopse {
204		stack.top().flip();
205		break;
206		case Token::within:
174	–
207		withinInstruction(instruction, stack.top());
208		break;
209	+	case Token::hull:
210	+	stack.push(hull());
211	+	break;
212		//case Token::selected:
213		//  stack.push(getSelectionSet());
214		//  break;
#	Line 205 | Line 240 | namespace oopse {
240		}
241
242
243	+	OpenMDBitSet SelectionEvaluator::expression(const std::vector<Token>& code,
244	+	int pcStart, int frame) {
245	+	OpenMDBitSet bs;
246	+	std::stack<OpenMDBitSet> stack;
247	+
248	+	for (unsigned int pc = pcStart; pc < code.size(); ++pc) {
249	+	Token instruction = code[pc];
250
251	<	OOPSEBitSet SelectionEvaluator::comparatorInstruction(const Token& instruction) {
251	>	switch (instruction.tok) {
252	>	case Token::expressionBegin:
253	>	break;
254	>	case Token::expressionEnd:
255	>	break;
256	>	case Token::all:
257	>	bs = allInstruction();
258	>	stack.push(bs);
259	>	break;
260	>	case Token::none:
261	>	bs = OpenMDBitSet(nStuntDouble);
262	>	stack.push(bs);
263	>	break;
264	>	case Token::opOr:
265	>	bs = stack.top();
266	>	stack.pop();
267	>	stack.top() |= bs;
268	>	break;
269	>	case Token::opAnd:
270	>	bs = stack.top();
271	>	stack.pop();
272	>	stack.top() &= bs;
273	>	break;
274	>	case Token::opNot:
275	>	stack.top().flip();
276	>	break;
277	>	case Token::within:
278	>	withinInstruction(instruction, stack.top(), frame);
279	>	break;
280	>	case Token::hull:
281	>	stack.push(hull(frame));
282	>	break;
283	>	//case Token::selected:
284	>	//  stack.push(getSelectionSet());
285	>	//  break;
286	>	case Token::name:
287	>	stack.push(nameInstruction(boost::any_cast<std::string>(instruction.value)));
288	>	break;
289	>	case Token::index:
290	>	stack.push(indexInstruction(instruction.value));
291	>	break;
292	>	case Token::identifier:
293	>	stack.push(lookupValue(boost::any_cast<std::string>(instruction.value)));
294	>	break;
295	>	case Token::opLT:
296	>	case Token::opLE:
297	>	case Token::opGE:
298	>	case Token::opGT:
299	>	case Token::opEQ:
300	>	case Token::opNE:
301	>	stack.push(comparatorInstruction(instruction, frame));
302	>	break;
303	>	default:
304	>	unrecognizedExpression();
305	>	}
306	>	}
307	>	if (stack.size() != 1)
308	>	evalError("atom expression compiler error - stack over/underflow");
309	>
310	>	return stack.top();
311	>	}
312	>
313	>
314	>
315	>	OpenMDBitSet SelectionEvaluator::comparatorInstruction(const Token& instruction) {
316		int comparator = instruction.tok;
317		int property = instruction.intValue;
318		float comparisonValue = boost::any_cast<float>(instruction.value);
319	<	float propertyValue;
214	<	OOPSEBitSet bs(nStuntDouble);
319	>	OpenMDBitSet bs(nStuntDouble);
320		bs.clearAll();
321
322		SimInfo::MoleculeIterator mi;
#	Line 220 | Line 325 | namespace oopse {
325		Atom* atom;
326		Molecule::RigidBodyIterator rbIter;
327		RigidBody* rb;
223	–
224	–	for (mol = info->beginMolecule(mi); mol != NULL; mol = info->nextMolecule(mi)) {
328
329	+	for (mol = info->beginMolecule(mi); mol != NULL;
330	+	mol = info->nextMolecule(mi)) {
331	+
332		for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) {
333		compareProperty(atom, bs, property, comparator, comparisonValue);
334		}
335	<
336	<	for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) {
337	<	compareProperty(rb, bs, property, comparator, comparisonValue);
338	<	}
335	>
336	>	for (rb = mol->beginRigidBody(rbIter); rb != NULL;
337	>	rb = mol->nextRigidBody(rbIter)) {
338	>	compareProperty(rb, bs, property, comparator, comparisonValue);
339	>	}
340		}
341
342		return bs;
343		}
344
345	<	void SelectionEvaluator::compareProperty(StuntDouble* sd, OOPSEBitSet& bs, int property, int comparator, float comparisonValue) {
345	>	OpenMDBitSet SelectionEvaluator::comparatorInstruction(const Token& instruction, int frame) {
346	>	int comparator = instruction.tok;
347	>	int property = instruction.intValue;
348	>	float comparisonValue = boost::any_cast<float>(instruction.value);
349	>	OpenMDBitSet bs(nStuntDouble);
350	>	bs.clearAll();
351	>
352	>	SimInfo::MoleculeIterator mi;
353	>	Molecule* mol;
354	>	Molecule::AtomIterator ai;
355	>	Atom* atom;
356	>	Molecule::RigidBodyIterator rbIter;
357	>	RigidBody* rb;
358	>
359	>	for (mol = info->beginMolecule(mi); mol != NULL;
360	>	mol = info->nextMolecule(mi)) {
361	>
362	>	for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) {
363	>	compareProperty(atom, bs, property, comparator, comparisonValue, frame);
364	>	}
365	>
366	>	for (rb = mol->beginRigidBody(rbIter); rb != NULL;
367	>	rb = mol->nextRigidBody(rbIter)) {
368	>	compareProperty(rb, bs, property, comparator, comparisonValue, frame);
369	>	}
370	>	}
371	>
372	>	return bs;
373	>	}
374	>
375	>	void SelectionEvaluator::compareProperty(StuntDouble* sd, OpenMDBitSet& bs,
376	>	int property, int comparator,
377	>	float comparisonValue) {
378		RealType propertyValue = 0.0;
379		switch (property) {
380		case Token::mass:
#	Line 254 | Line 393 | namespace oopse {
393		}
394		}
395		break;
396	+	case Token::x:
397	+	propertyValue = sd->getPos().x();
398	+	break;
399	+	case Token::y:
400	+	propertyValue = sd->getPos().y();
401	+	break;
402	+	case Token::z:
403	+	propertyValue = sd->getPos().z();
404	+	break;
405	+	case Token::r:
406	+	propertyValue = sd->getPos().length();
407	+	break;
408		default:
409		unrecognizedAtomProperty(property);
410		}
#	Line 279 | Line 430 | namespace oopse {
430		match = propertyValue != comparisonValue;
431		break;
432		}
433	<	if (match)
433	>	if (match)
434		bs.setBitOn(sd->getGlobalIndex());
435
436	+
437		}
438
439	<	void SelectionEvaluator::withinInstruction(const Token& instruction, OOPSEBitSet& bs){
439	>	void SelectionEvaluator::compareProperty(StuntDouble* sd, OpenMDBitSet& bs,
440	>	int property, int comparator,
441	>	float comparisonValue, int frame) {
442	>	RealType propertyValue = 0.0;
443	>	switch (property) {
444	>	case Token::mass:
445	>	propertyValue = sd->getMass();
446	>	break;
447	>	case Token::charge:
448	>	if (sd->isAtom()){
449	>	Atom* atom = static_cast<Atom*>(sd);
450	>	propertyValue = getCharge(atom,frame);
451	>	} else if (sd->isRigidBody()) {
452	>	RigidBody* rb = static_cast<RigidBody*>(sd);
453	>	RigidBody::AtomIterator ai;
454	>	Atom* atom;
455	>	for (atom = rb->beginAtom(ai); atom != NULL; atom = rb->nextAtom(ai)) {
456	>	propertyValue+=  getCharge(atom,frame);
457	>	}
458	>	}
459	>	break;
460	>	case Token::x:
461	>	propertyValue = sd->getPos(frame).x();
462	>	break;
463	>	case Token::y:
464	>	propertyValue = sd->getPos(frame).y();
465	>	break;
466	>	case Token::z:
467	>	propertyValue = sd->getPos(frame).z();
468	>	break;
469	>	case Token::r:
470	>	propertyValue = sd->getPos(frame).length();
471	>	break;
472	>	default:
473	>	unrecognizedAtomProperty(property);
474	>	}
475	>
476	>	bool match = false;
477	>	switch (comparator) {
478	>	case Token::opLT:
479	>	match = propertyValue < comparisonValue;
480	>	break;
481	>	case Token::opLE:
482	>	match = propertyValue <= comparisonValue;
483	>	break;
484	>	case Token::opGE:
485	>	match = propertyValue >= comparisonValue;
486	>	break;
487	>	case Token::opGT:
488	>	match = propertyValue > comparisonValue;
489	>	break;
490	>	case Token::opEQ:
491	>	match = propertyValue == comparisonValue;
492	>	break;
493	>	case Token::opNE:
494	>	match = propertyValue != comparisonValue;
495	>	break;
496	>	}
497	>	if (match)
498	>	bs.setBitOn(sd->getGlobalIndex());
499	>
500
501	+	}
502	+
503	+	void SelectionEvaluator::withinInstruction(const Token& instruction,
504	+	OpenMDBitSet& bs){
505	+
506		boost::any withinSpec = instruction.value;
507		float distance;
508		if (withinSpec.type() == typeid(float)){
#	Line 300 | Line 517 | namespace oopse {
517		bs = distanceFinder.find(bs, distance);
518		}
519
520	+	void SelectionEvaluator::withinInstruction(const Token& instruction,
521	+	OpenMDBitSet& bs, int frame){
522	+
523	+	boost::any withinSpec = instruction.value;
524	+	float distance;
525	+	if (withinSpec.type() == typeid(float)){
526	+	distance = boost::any_cast<float>(withinSpec);
527	+	} else if (withinSpec.type() == typeid(int)) {
528	+	distance = boost::any_cast<int>(withinSpec);
529	+	} else {
530	+	evalError("casting error in withinInstruction");
531	+	bs.clearAll();
532	+	}
533	+
534	+	bs = distanceFinder.find(bs, distance, frame);
535	+	}
536	+
537		void SelectionEvaluator::define() {
538		assert(statement.size() >= 3);
539	<
539	>
540		std::string variable = boost::any_cast<std::string>(statement[1].value);
541	<
542	<	variables.insert(VariablesType::value_type(variable, expression(statement, 2)));
541	>
542	>	variables.insert(VariablesType::value_type(variable,
543	>	expression(statement, 2)));
544		}
545	+
546
311	–
547		/** @todo */
548		void SelectionEvaluator::predefine(const std::string& script) {
549	<
549	>
550		if (compiler.compile("#predefine", script)) {
551		std::vector<std::vector<Token> > aatoken = compiler.getAatokenCompiled();
552		if (aatoken.size() != 1) {
#	Line 322 | Line 557 | namespace oopse {
557		std::vector<Token> statement = aatoken[0];
558		if (statement.size() > 2) {
559		int tok = statement[1].tok;
560	<	if (tok == Token::identifier || (tok & Token::predefinedset) == Token::predefinedset) {
560	>	if (tok == Token::identifier ||
561	>	(tok & Token::predefinedset) == Token::predefinedset) {
562		std::string variable = boost::any_cast<std::string>(statement[1].value);
563		variables.insert(VariablesType::value_type(variable, statement));
564	<
564	>
565		} else {
566		evalError("invalid variable name:" + script);
567		}
568		}else {
569		evalError("bad predefinition length:" + script);
570	<	}
335	<
570	>	}
571
572		} else {
573		evalError("predefined set compile error:" + script +
574		"\ncompile error:" + compiler.getErrorMessage());
575		}
341	–
576		}
577
578	<	void SelectionEvaluator::select(OOPSEBitSet& bs){
578	>	void SelectionEvaluator::select(OpenMDBitSet& bs){
579		bs = expression(statement, 1);
580		}
581
582	<	OOPSEBitSet SelectionEvaluator::lookupValue(const std::string& variable){
583	<
584	<	OOPSEBitSet bs(nStuntDouble);
582	>	void SelectionEvaluator::select(OpenMDBitSet& bs, int frame){
583	>	bs = expression(statement, 1, frame);
584	>	}
585	>
586	>	OpenMDBitSet SelectionEvaluator::lookupValue(const std::string& variable){
587	>
588	>	OpenMDBitSet bs(nStuntDouble);
589		std::map<std::string, boost::any>::iterator i = variables.find(variable);
590
591		if (i != variables.end()) {
592	<	if (i->second.type() == typeid(OOPSEBitSet)) {
593	<	return boost::any_cast<OOPSEBitSet>(i->second);
592	>	if (i->second.type() == typeid(OpenMDBitSet)) {
593	>	return boost::any_cast<OpenMDBitSet>(i->second);
594		} else if (i->second.type() ==  typeid(std::vector<Token>)){
595		bs = expression(boost::any_cast<std::vector<Token> >(i->second), 2);
596		i->second =  bs; /**@todo fixme */
#	Line 361 | Line 599 | namespace oopse {
599		} else {
600		unrecognizedIdentifier(variable);
601		}
602	<
602	>
603		return bs;
604		}
605	<
606	<	OOPSEBitSet SelectionEvaluator::nameInstruction(const std::string& name){
607	<
370	<	return nameFinder.match(name);
371	<
605	>
606	>	OpenMDBitSet SelectionEvaluator::nameInstruction(const std::string& name){
607	>	return nameFinder.match(name);
608		}
609
610		bool SelectionEvaluator::containDynamicToken(const std::vector<Token>& tokens){
#	Line 378 | Line 614 | namespace oopse {
614		return true;
615		}
616		}
617	<
617	>
618		return false;
619		}
620
#	Line 388 | Line 624 | namespace oopse {
624		//predefine();
625		}
626
627	<	OOPSEBitSet SelectionEvaluator::evaluate() {
628	<	OOPSEBitSet bs(nStuntDouble);
627	>	OpenMDBitSet SelectionEvaluator::evaluate() {
628	>	OpenMDBitSet bs(nStuntDouble);
629		if (isLoaded_) {
630		pc = 0;
631		instructionDispatchLoop(bs);
632		}
633	+	return bs;
634	+	}
635
636	+	OpenMDBitSet SelectionEvaluator::evaluate(int frame) {
637	+	OpenMDBitSet bs(nStuntDouble);
638	+	if (isLoaded_) {
639	+	pc = 0;
640	+	instructionDispatchLoop(bs, frame);
641	+	}
642		return bs;
643		}
644
645	<	OOPSEBitSet SelectionEvaluator::indexInstruction(const boost::any& value) {
646	<	OOPSEBitSet bs(nStuntDouble);
645	>	OpenMDBitSet SelectionEvaluator::indexInstruction(const boost::any& value) {
646	>	OpenMDBitSet bs(nStuntDouble);
647
648		if (value.type() == typeid(int)) {
649		int index = boost::any_cast<int>(value);
#	Line 421 | Line 665 | namespace oopse {
665		return bs;
666		}
667
668	+	OpenMDBitSet SelectionEvaluator::allInstruction() {
669	+	OpenMDBitSet bs(nStuntDouble);
670
671	+	SimInfo::MoleculeIterator mi;
672	+	Molecule* mol;
673	+	Molecule::AtomIterator ai;
674	+	Atom* atom;
675	+	Molecule::RigidBodyIterator rbIter;
676	+	RigidBody* rb;
677	+
678	+	// Doing the loop insures that we're actually on this processor.
679	+
680	+	for (mol = info->beginMolecule(mi); mol != NULL;
681	+	mol = info->nextMolecule(mi)) {
682	+
683	+	for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) {
684	+	bs.setBitOn(atom->getGlobalIndex());
685	+	}
686	+
687	+	for (rb = mol->beginRigidBody(rbIter); rb != NULL;
688	+	rb = mol->nextRigidBody(rbIter)) {
689	+	bs.setBitOn(rb->getGlobalIndex());
690	+	}
691	+	}
692	+
693	+	return bs;
694	+	}
695	+
696	+	OpenMDBitSet SelectionEvaluator::hull() {
697	+	OpenMDBitSet bs(nStuntDouble);
698	+
699	+	bs = hullFinder.findHull();
700	+
701	+	return bs;
702	+	}
703	+
704	+
705	+	OpenMDBitSet SelectionEvaluator::hull(int frame) {
706	+	OpenMDBitSet bs(nStuntDouble);
707	+
708	+	bs = hullFinder.findHull(frame);
709	+
710	+	return bs;
711	+	}
712	+
713		RealType SelectionEvaluator::getCharge(Atom* atom) {
714	<	RealType charge =0.0;
714	>	RealType charge = 0.0;
715		AtomType* atomType = atom->getAtomType();
428	–	if (atomType->isCharge()) {
429	–	GenericData* data = atomType->getPropertyByName("Charge");
430	–	if (data != NULL) {
431	–	DoubleGenericData* doubleData= dynamic_cast<DoubleGenericData*>(data);
716
717	<	if (doubleData != NULL) {
718	<	charge = doubleData->getData();
719	<
436	<	} else {
437	<	sprintf( painCave.errMsg,
438	<	"Can not cast GenericData to DoubleGenericData\n");
439	<	painCave.severity = OOPSE_ERROR;
440	<	painCave.isFatal = 1;
441	<	simError();
442	<	}
443	<	}
717	>	FixedChargeAdapter fca = FixedChargeAdapter(atomType);
718	>	if ( fca.isFixedCharge() ) {
719	>	charge = fca.getCharge();
720		}
721	+
722	+	FluctuatingChargeAdapter fqa = FluctuatingChargeAdapter(atomType);
723	+	if ( fqa.isFluctuatingCharge() ) {
724	+	charge += atom->getFlucQPos();
725	+	}
726	+	return charge;
727	+	}
728
729	+	RealType SelectionEvaluator::getCharge(Atom* atom, int frame) {
730	+	RealType charge = 0.0;
731	+	AtomType* atomType = atom->getAtomType();
732	+
733	+	FixedChargeAdapter fca = FixedChargeAdapter(atomType);
734	+	if ( fca.isFixedCharge() ) {
735	+	charge = fca.getCharge();
736	+	}
737	+
738	+	FluctuatingChargeAdapter fqa = FluctuatingChargeAdapter(atomType);
739	+	if ( fqa.isFluctuatingCharge() ) {
740	+	charge += atom->getFlucQPos(frame);
741	+	}
742		return charge;
743		}
744

Comparing trunk/src/selection/SelectionEvaluator.cpp (property svn:keywords):
Revision 963 by tim, Wed May 17 21:51:42 2006 UTC vs.
Revision 1816 by gezelter, Fri Dec 7 18:33:33 2012 UTC

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