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root/OpenMD/branches/development/src/selection/SelectionEvaluator.cpp

Comparing:
trunk/src/selection/SelectionEvaluator.cpp (file contents), Revision 278 by tim, Tue Feb 1 22:49:23 2005 UTC vs.
branches/development/src/selection/SelectionEvaluator.cpp (file contents), Revision 1665 by gezelter, Tue Nov 22 20:38:56 2011 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>
44		#include "selection/SelectionEvaluator.hpp"
45	<	namespace oopse {
45	>	#include "primitives/Atom.hpp"
46	>	#include "primitives/DirectionalAtom.hpp"
47	>	#include "primitives/RigidBody.hpp"
48	>	#include "primitives/Molecule.hpp"
49	>	#include "io/ifstrstream.hpp"
50
51	+	namespace OpenMD {
52
53	<	bool SelectionEvaluator::loadScript(const std::string& filename, const std::string& script) {
53	>
54	>	SelectionEvaluator::SelectionEvaluator(SimInfo* si)
55	>	: info(si), nameFinder(info), distanceFinder(info), hullFinder(info),
56	>	indexFinder(info),
57	>	isLoaded_(false){
58	>	nStuntDouble = info->getNGlobalAtoms() + info->getNGlobalRigidBodies();
59	>	}
60	>
61	>	bool SelectionEvaluator::loadScript(const std::string& filename,
62	>	const std::string& script) {
63	>	clearDefinitionsAndLoadPredefined();
64		this->filename = filename;
65		this->script = script;
66		if (! compiler.compile(filename, script)) {
67	<	error = true;
68	<	errorMessage = compiler.getErrorMessage();
69	<	return false;
67	>	error = true;
68	>	errorMessage = compiler.getErrorMessage();
69	>
70	>	sprintf( painCave.errMsg,
71	>	"SelectionCompiler Error: %s\n", errorMessage.c_str());
72	>	painCave.severity = OPENMD_ERROR;
73	>	painCave.isFatal = 1;
74	>	simError();
75	>	return false;
76		}
77
78		pc = 0;
79		aatoken = compiler.getAatokenCompiled();
80		linenumbers = compiler.getLineNumbers();
81		lineIndices = compiler.getLineIndices();
82	+
83	+	std::vector<std::vector<Token> >::const_iterator i;
84	+
85	+	isDynamic_ = false;
86	+	for (i = aatoken.begin(); i != aatoken.end(); ++i) {
87	+	if (containDynamicToken(*i)) {
88	+	isDynamic_ = true;
89	+	break;
90	+	}
91	+	}
92	+
93	+	isLoaded_ = true;
94		return true;
95	<	}
95	>	}
96
97	<	void SelectionEvaluator::clearState() {
63	<	for (int i = scriptLevelMax; --i >= 0; )
64	<	stack[i] = null;
65	<	scriptLevel = 0;
97	>	void SelectionEvaluator::clearState() {
98		error = false;
99	<	errorMessage = null;
100	<	}
99	>	errorMessage = "";
100	>	}
101
102	<	bool SelectionEvaluator::loadScriptString(const std::string& script) {
102	>	bool SelectionEvaluator::loadScriptString(const std::string& script) {
103		clearState();
104	<	return loadScript(null, script);
105	<	}
104	>	return loadScript("", script);
105	>	}
106
107	<	bool SelectionEvaluator::loadScriptFile(const std::string& filename) {
107	>	bool SelectionEvaluator::loadScriptFile(const std::string& filename) {
108		clearState();
109		return loadScriptFileInternal(filename);
110	<	}
110	>	}
111
112	<
113	<	void SelectionEvaluator::instructionDispatchLoop(){
114	<
115	<	while ( pc < aatoken.length) {
84	<	statement = aatoken[pc++];
85	<	statementLength = statement.length;
86	<	Token token = statement[0];
87	<	switch (token.tok) {
88	<	case Token.define:
89	<	define();
90	<	break;
91	<	case Token.select:
92	<	select();
93	<	break;
94	<	default:
95	<	unrecognizedCommand(token);
96	<	return;
97	<	}
112	>	bool SelectionEvaluator::loadScriptFileInternal(const std::string & filename) {
113	>	ifstrstream ifs(filename.c_str());
114	>	if (!ifs.is_open()) {
115	>	return false;
116		}
117	<	}
118	<
119	<	void SelectionEvaluator::predefine(String script) {
120	<	if (compiler.compile("#predefine", script)) {
121	<	Token [][] aatoken = compiler.getAatokenCompiled();
122	<	if (aatoken.length != 1) {
123	<	viewer.scriptStatus("predefinition does not have exactly 1 command:"
124	<	+ script);
125	<	return;
117	>
118	>	const int bufferSize = 65535;
119	>	char buffer[bufferSize];
120	>	std::string script;
121	>	while(ifs.getline(buffer, bufferSize)) {
122	>	script += buffer;
123	>	}
124	>	return loadScript(filename, script);
125	>	}
126	>
127	>	void SelectionEvaluator::instructionDispatchLoop(OpenMDBitSet& bs){
128	>
129	>	while ( pc < aatoken.size()) {
130	>	statement = aatoken[pc++];
131	>	statementLength = statement.size();
132	>	Token token = statement[0];
133	>	switch (token.tok) {
134	>	case Token::define:
135	>	define();
136	>	break;
137	>	case Token::select:
138	>	select(bs);
139	>	break;
140	>	default:
141	>	unrecognizedCommand(token);
142	>	return;
143		}
109	–	Token[] statement = aatoken[0];
110	–	if (statement.length > 2) {
111	–	int tok = statement[1].tok;
112	–	if (tok == Token.identifier ||
113	–	(tok & Token.predefinedset) == Token.predefinedset) {
114	–	String variable = (String)statement[1].value;
115	–	variables.put(variable, statement);
116	–	} else {
117	–	viewer.scriptStatus("invalid variable name:" + script);
118	–	}
119	–	} else {
120	–	viewer.scriptStatus("bad predefinition length:" + script);
121	–	}
122	–	} else {
123	–	viewer.scriptStatus("predefined set compile error:" + script +
124	–	"\ncompile error:" + compiler.getErrorMessage());
144		}
145	+
146		}
147
148	<
149	<
150	<	BitSet SelectionEvaluator::expression(Token[] code, int pcStart) throws ScriptException {
151	<	int numberOfAtoms = viewer.getAtomCount();
152	<	BitSet bs;
153	<	BitSet[] stack = new BitSet[10];
134	<	int sp = 0;
135	<
136	<	for (int pc = pcStart; ; ++pc) {
148	>	OpenMDBitSet SelectionEvaluator::expression(const std::vector<Token>& code,
149	>	int pcStart) {
150	>	OpenMDBitSet bs;
151	>	std::stack<OpenMDBitSet> stack;
152	>
153	>	for (int pc = pcStart; pc < code.size(); ++pc) {
154		Token instruction = code[pc];
155	<	if (logMessages)
139	<	viewer.scriptStatus("instruction=" + instruction);
155	>
156		switch (instruction.tok) {
157	<	case Token.expressionBegin:
157	>	case Token::expressionBegin:
158		break;
159	<	case Token.expressionEnd:
144	<	break expression_loop;
145	<	case Token.all:
146	<	bs = stack[sp++] = new BitSet(numberOfAtoms);
147	<	for (int i = numberOfAtoms; --i >= 0; )
148	<	bs.set(i);
159	>	case Token::expressionEnd:
160		break;
161	<	case Token.none:
162	<	stack[sp++] = new BitSet();
161	>	case Token::all:
162	>	bs = OpenMDBitSet(nStuntDouble);
163	>	bs.setAll();
164	>	stack.push(bs);
165		break;
166	<	case Token.opOr:
167	<	bs = stack[--sp];
168	<	stack[sp-1].or(bs);
166	>	case Token::none:
167	>	bs = OpenMDBitSet(nStuntDouble);
168	>	stack.push(bs);
169		break;
170	<	case Token.opAnd:
171	<	bs = stack[--sp];
172	<	stack[sp-1].and(bs);
170	>	case Token::opOr:
171	>	bs = stack.top();
172	>	stack.pop();
173	>	stack.top() |= bs;
174		break;
175	<	case Token.opNot:
176	<	bs = stack[sp - 1];
177	<	notSet(bs);
175	>	case Token::opAnd:
176	>	bs = stack.top();
177	>	stack.pop();
178	>	stack.top() &= bs;
179		break;
180	<	case Token.within:
181	<	bs = stack[sp - 1];
167	<	stack[sp - 1] = new BitSet();
168	<	withinInstruction(instruction, bs, stack[sp - 1]);
180	>	case Token::opNot:
181	>	stack.top().flip();
182		break;
183	<	case Token.selected:
184	<	stack[sp++] = copyBitSet(viewer.getSelectionSet());
183	>	case Token::within:
184	>	withinInstruction(instruction, stack.top());
185		break;
186	<	case Token.y:
187	<	case Token.amino:
175	<	case Token.backbone:
176	<	case Token.solvent:
177	<	case Token.identifier:
178	<	case Token.sidechain:
179	<	case Token.surface:
180	<	stack[sp++] = lookupIdentifierValue((String)instruction.value);
186	>	case Token::hull:
187	>	stack.push(hull());
188		break;
189	<	case Token.opLT:
190	<	case Token.opLE:
191	<	case Token.opGE:
192	<	case Token.opGT:
193	<	case Token.opEQ:
187	<	case Token.opNE:
188	<	bs = stack[sp++] = new BitSet();
189	<	comparatorInstruction(instruction, bs);
189	>	//case Token::selected:
190	>	//  stack.push(getSelectionSet());
191	>	//  break;
192	>	case Token::name:
193	>	stack.push(nameInstruction(boost::any_cast<std::string>(instruction.value)));
194		break;
195	+	case Token::index:
196	+	stack.push(indexInstruction(instruction.value));
197	+	break;
198	+	case Token::identifier:
199	+	stack.push(lookupValue(boost::any_cast<std::string>(instruction.value)));
200	+	break;
201	+	case Token::opLT:
202	+	case Token::opLE:
203	+	case Token::opGE:
204	+	case Token::opGT:
205	+	case Token::opEQ:
206	+	case Token::opNE:
207	+	stack.push(comparatorInstruction(instruction));
208	+	break;
209		default:
210		unrecognizedExpression();
211		}
212		}
213	<	if (sp != 1)
213	>	if (stack.size() != 1)
214		evalError("atom expression compiler error - stack over/underflow");
215	<	return stack[0];
215	>
216	>	return stack.top();
217		}
218
219
220
221	<	void SelectionEvaluator::comparatorInstruction(Token instruction, BitSet bs) {
221	>	OpenMDBitSet SelectionEvaluator::comparatorInstruction(const Token& instruction) {
222		int comparator = instruction.tok;
223		int property = instruction.intValue;
224	<	float propertyValue = 0; // just for temperature
225	<	int comparisonValue = ((Integer)instruction.value).intValue();
226	<	int numberOfAtoms = viewer.getAtomCount();
227	<	Frame frame = viewer.getFrame();
228	<	for (int i = 0; i < numberOfAtoms; ++i) {
229	<	Atom atom = frame.getAtomAt(i);
230	<	switch (property) {
231	<	case Token.atomno:
232	<	propertyValue = atom.getAtomNumber();
233	<	break;
234	<	case Token.elemno:
235	<	propertyValue = atom.getElementNumber();
236	<	break;
237	<	case Token.temperature:
238	<	propertyValue = atom.getBfactor100();
239	<	if (propertyValue < 0)
240	<	continue;
222	<	propertyValue /= 100;
223	<	break;
224	<	case Token._atomID:
225	<	propertyValue = atom.getSpecialAtomID();
226	<	if (propertyValue < 0)
227	<	continue;
228	<	break;
229	<	case Token._structure:
230	<	propertyValue = getProteinStructureType(atom);
231	<	if (propertyValue == -1)
232	<	continue;
233	<	break;
234	<	case Token.radius:
235	<	propertyValue = atom.getRasMolRadius();
236	<	break;
237	<	case Token._bondedcount:
238	<	propertyValue = atom.getCovalentBondCount();
239	<	break;
240	<	case Token.model:
241	<	propertyValue = atom.getModelTagNumber();
242	<	break;
243	<	default:
244	<	unrecognizedAtomProperty(property);
224	>	float comparisonValue = boost::any_cast<float>(instruction.value);
225	>	float propertyValue;
226	>	OpenMDBitSet bs(nStuntDouble);
227	>	bs.clearAll();
228	>
229	>	SimInfo::MoleculeIterator mi;
230	>	Molecule* mol;
231	>	Molecule::AtomIterator ai;
232	>	Atom* atom;
233	>	Molecule::RigidBodyIterator rbIter;
234	>	RigidBody* rb;
235	>
236	>	for (mol = info->beginMolecule(mi); mol != NULL;
237	>	mol = info->nextMolecule(mi)) {
238	>
239	>	for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) {
240	>	compareProperty(atom, bs, property, comparator, comparisonValue);
241		}
242	<	boolean match = false;
243	<	switch (comparator) {
244	<	case Token.opLT:
245	<	match = propertyValue < comparisonValue;
250	<	break;
251	<	case Token.opLE:
252	<	match = propertyValue <= comparisonValue;
253	<	break;
254	<	case Token.opGE:
255	<	match = propertyValue >= comparisonValue;
256	<	break;
257	<	case Token.opGT:
258	<	match = propertyValue > comparisonValue;
259	<	break;
260	<	case Token.opEQ:
261	<	match = propertyValue == comparisonValue;
262	<	break;
263	<	case Token.opNE:
264	<	match = propertyValue != comparisonValue;
265	<	break;
242	>
243	>	for (rb = mol->beginRigidBody(rbIter); rb != NULL;
244	>	rb = mol->nextRigidBody(rbIter)) {
245	>	compareProperty(rb, bs, property, comparator, comparisonValue);
246		}
267	–	if (match)
268	–	bs.set(i);
247		}
248	+
249	+	return bs;
250		}
251
252	<	void SelectionEvaluator::withinInstruction(Token instruction, BitSet bs, BitSet bsResult)
252	>	void SelectionEvaluator::compareProperty(StuntDouble* sd, OpenMDBitSet& bs,
253	>	int property, int comparator,
254	>	float comparisonValue) {
255	>	RealType propertyValue = 0.0;
256	>	switch (property) {
257	>	case Token::mass:
258	>	propertyValue = sd->getMass();
259	>	break;
260	>	case Token::charge:
261	>	if (sd->isAtom()){
262	>	Atom* atom = static_cast<Atom*>(sd);
263	>	propertyValue = getCharge(atom);
264	>	} else if (sd->isRigidBody()) {
265	>	RigidBody* rb = static_cast<RigidBody*>(sd);
266	>	RigidBody::AtomIterator ai;
267	>	Atom* atom;
268	>	for (atom = rb->beginAtom(ai); atom != NULL; atom = rb->nextAtom(ai)) {
269	>	propertyValue+=  getCharge(atom);
270	>	}
271	>	}
272	>	break;
273	>	case Token::x:
274	>	propertyValue = sd->getPos().x();
275	>	break;
276	>	case Token::y:
277	>	propertyValue = sd->getPos().y();
278	>	break;
279	>	case Token::z:
280	>	propertyValue = sd->getPos().z();
281	>	break;
282	>	case Token::r:
283	>	propertyValue = sd->getPos().length();
284	>	break;
285	>	default:
286	>	unrecognizedAtomProperty(property);
287	>	}
288	>
289	>	bool match = false;
290	>	switch (comparator) {
291	>	case Token::opLT:
292	>	match = propertyValue < comparisonValue;
293	>	break;
294	>	case Token::opLE:
295	>	match = propertyValue <= comparisonValue;
296	>	break;
297	>	case Token::opGE:
298	>	match = propertyValue >= comparisonValue;
299	>	break;
300	>	case Token::opGT:
301	>	match = propertyValue > comparisonValue;
302	>	break;
303	>	case Token::opEQ:
304	>	match = propertyValue == comparisonValue;
305	>	break;
306	>	case Token::opNE:
307	>	match = propertyValue != comparisonValue;
308	>	break;
309	>	}
310	>	if (match)
311	>	bs.setBitOn(sd->getGlobalIndex());
312	>
313	>	}
314
315	<	Object withinSpec = instruction.value;
316	<	if (withinSpec instanceof Float) {
317	<	withinDistance(((Float)withinSpec).floatValue(), bs, bsResult);
318	<	return;
315	>	void SelectionEvaluator::withinInstruction(const Token& instruction,
316	>	OpenMDBitSet& bs){
317	>
318	>	boost::any withinSpec = instruction.value;
319	>	float distance;
320	>	if (withinSpec.type() == typeid(float)){
321	>	distance = boost::any_cast<float>(withinSpec);
322	>	} else if (withinSpec.type() == typeid(int)) {
323	>	distance = boost::any_cast<int>(withinSpec);
324	>	} else {
325	>	evalError("casting error in withinInstruction");
326	>	bs.clearAll();
327		}
328	<	evalError("Unrecognized within parameter:" + withinSpec);
329	<	}
328	>
329	>	bs = distanceFinder.find(bs, distance);
330	>	}
331	>
332	>	void SelectionEvaluator::define() {
333	>	assert(statement.size() >= 3);
334	>
335	>	std::string variable = boost::any_cast<std::string>(statement[1].value);
336	>
337	>	variables.insert(VariablesType::value_type(variable,
338	>	expression(statement, 2)));
339	>	}
340	>
341
342	<	void SelectionEvaluator::withinDistance(float distance, BitSet bs, BitSet bsResult) {
343	<	Frame frame = viewer.getFrame();
344	<	for (int i = frame.getAtomCount(); --i >= 0; ) {
345	<	if (bs.get(i)) {
346	<	Atom atom = frame.getAtomAt(i);
347	<	AtomIterator iterWithin =
348	<	frame.getWithinIterator(atom, distance);
349	<	while (iterWithin.hasNext())
350	<	bsResult.set(iterWithin.next().getAtomIndex());
342	>	/** @todo */
343	>	void SelectionEvaluator::predefine(const std::string& script) {
344	>
345	>	if (compiler.compile("#predefine", script)) {
346	>	std::vector<std::vector<Token> > aatoken = compiler.getAatokenCompiled();
347	>	if (aatoken.size() != 1) {
348	>	evalError("predefinition does not have exactly 1 command:"
349	>	+ script);
350	>	return;
351		}
352	+	std::vector<Token> statement = aatoken[0];
353	+	if (statement.size() > 2) {
354	+	int tok = statement[1].tok;
355	+	if (tok == Token::identifier ||
356	+	(tok & Token::predefinedset) == Token::predefinedset) {
357	+	std::string variable = boost::any_cast<std::string>(statement[1].value);
358	+	variables.insert(VariablesType::value_type(variable, statement));
359	+
360	+	} else {
361	+	evalError("invalid variable name:" + script);
362	+	}
363	+	}else {
364	+	evalError("bad predefinition length:" + script);
365	+	}
366	+
367	+	} else {
368	+	evalError("predefined set compile error:" + script +
369	+	"\ncompile error:" + compiler.getErrorMessage());
370		}
371		}
372
373	<	void SelectionEvaluator::define() throws ScriptException {
374	<	String variable = (String)statement[1].value;
297	<	variables.put(variable, (expression(statement, 2)));
373	>	void SelectionEvaluator::select(OpenMDBitSet& bs){
374	>	bs = expression(statement, 1);
375		}
376	<	}
376	>
377	>	OpenMDBitSet SelectionEvaluator::lookupValue(const std::string& variable){
378	>
379	>	OpenMDBitSet bs(nStuntDouble);
380	>	std::map<std::string, boost::any>::iterator i = variables.find(variable);
381	>
382	>	if (i != variables.end()) {
383	>	if (i->second.type() == typeid(OpenMDBitSet)) {
384	>	return boost::any_cast<OpenMDBitSet>(i->second);
385	>	} else if (i->second.type() ==  typeid(std::vector<Token>)){
386	>	bs = expression(boost::any_cast<std::vector<Token> >(i->second), 2);
387	>	i->second =  bs; /**@todo fixme */
388	>	return bs;
389	>	}
390	>	} else {
391	>	unrecognizedIdentifier(variable);
392	>	}
393	>
394	>	return bs;
395	>	}
396	>
397	>	OpenMDBitSet SelectionEvaluator::nameInstruction(const std::string& name){
398	>	return nameFinder.match(name);
399	>	}
400
401	<	void SelectionEvaluator::predefine(Token[] statement) {
402	<	String variable = (String)statement[1].value;
403	<	variables.put(variable, statement);
401	>	bool SelectionEvaluator::containDynamicToken(const std::vector<Token>& tokens){
402	>	std::vector<Token>::const_iterator i;
403	>	for (i = tokens.begin(); i != tokens.end(); ++i) {
404	>	if (i->tok & Token::dynamic) {
405	>	return true;
406	>	}
407	>	}
408	>
409	>	return false;
410	>	}
411	>
412	>	void SelectionEvaluator::clearDefinitionsAndLoadPredefined() {
413	>	variables.clear();
414	>	//load predefine
415	>	//predefine();
416		}
417
418	<	void SelectionEvaluator::select(){
419	<	// NOTE this is called by restrict()
420	<	if (statementLength == 1) {
421	<	viewer.selectAll();
422	<	if (!viewer.getRasmolHydrogenSetting())
311	<	viewer.excludeSelectionSet(getHydrogenSet());
312	<	if (!viewer.getRasmolHeteroSetting())
313	<	viewer.excludeSelectionSet(getHeteroSet());
314	<	} else {
315	<	viewer.setSelectionSet(expression(statement, 1));
418	>	OpenMDBitSet SelectionEvaluator::evaluate() {
419	>	OpenMDBitSet bs(nStuntDouble);
420	>	if (isLoaded_) {
421	>	pc = 0;
422	>	instructionDispatchLoop(bs);
423		}
424	<	viewer.scriptStatus("" + viewer.getSelectionCount() + " atoms selected");
424	>
425	>	return bs;
426		}
427	<
428	<	}
427	>
428	>	OpenMDBitSet SelectionEvaluator::indexInstruction(const boost::any& value) {
429	>	OpenMDBitSet bs(nStuntDouble);
430	>
431	>	if (value.type() == typeid(int)) {
432	>	int index = boost::any_cast<int>(value);
433	>	if (index < 0 || index >= bs.size()) {
434	>	invalidIndex(index);
435	>	} else {
436	>	bs = indexFinder.find(index);
437	>	}
438	>	} else if (value.type() == typeid(std::pair<int, int>)) {
439	>	std::pair<int, int> indexRange= boost::any_cast<std::pair<int, int> >(value);
440	>	assert(indexRange.first <= indexRange.second);
441	>	if (indexRange.first < 0 || indexRange.second >= bs.size()) {
442	>	invalidIndexRange(indexRange);
443	>	}else {
444	>	bs = indexFinder.find(indexRange.first, indexRange.second);
445	>	}
446	>	}
447	>
448	>	return bs;
449	>	}
450	>
451	>
452	>	OpenMDBitSet SelectionEvaluator::hull() {
453	>	OpenMDBitSet bs(nStuntDouble);
454	>
455	>	bs = hullFinder.findHull();
456	>
457	>	return bs;
458	>	}
459	>
460	>
461	>
462	>	RealType SelectionEvaluator::getCharge(Atom* atom) {
463	>	RealType charge =0.0;
464	>	AtomType* atomType = atom->getAtomType();
465	>	if (atomType->isCharge()) {
466	>	GenericData* data = atomType->getPropertyByName("Charge");
467	>	if (data != NULL) {
468	>	DoubleGenericData* doubleData= dynamic_cast<DoubleGenericData*>(data);
469	>
470	>	if (doubleData != NULL) {
471	>	charge = doubleData->getData();
472	>
473	>	} else {
474	>	sprintf( painCave.errMsg,
475	>	"Can not cast GenericData to DoubleGenericData\n");
476	>	painCave.severity = OPENMD_ERROR;
477	>	painCave.isFatal = 1;
478	>	simError();
479	>	}
480	>	}
481	>	}
482	>
483	>	return charge;
484	>	}
485	>
486	>	}

Comparing:
trunk/src/selection/SelectionEvaluator.cpp (property svn:keywords), Revision 278 by tim, Tue Feb 1 22:49:23 2005 UTC vs.
branches/development/src/selection/SelectionEvaluator.cpp (property svn:keywords), Revision 1665 by gezelter, Tue Nov 22 20:38:56 2011 UTC

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