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

Comparing trunk/src/selection/SelectionEvaluator.cpp (file contents):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 1782 by gezelter, Wed Aug 22 02:28:28 2012 UTC

#	Line 36 | Line 36
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).
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/basic_ifstrstream.hpp"
49	>	#include "io/ifstrstream.hpp"
50
51		namespace OpenMD {
52
53
54		SelectionEvaluator::SelectionEvaluator(SimInfo* si)
55	<	: info(si), nameFinder(info), distanceFinder(info), indexFinder(info),
55	>	: info(si), nameFinder(info), distanceFinder(info), hullFinder(info),
56	>	indexFinder(info),
57		isLoaded_(false){
58		nStuntDouble = info->getNGlobalAtoms() + info->getNGlobalRigidBodies();
59		}
#	Line 148 | Line 150 | namespace OpenMD {
150		OpenMDBitSet bs;
151		std::stack<OpenMDBitSet> stack;
152
153	<	for (int pc = pcStart; pc < code.size(); ++pc) {
153	>	for (unsigned int pc = pcStart; pc < code.size(); ++pc) {
154		Token instruction = code[pc];
155
156		switch (instruction.tok) {
#	Line 181 | Line 183 | namespace OpenMD {
183		case Token::within:
184		withinInstruction(instruction, stack.top());
185		break;
186	+	case Token::hull:
187	+	stack.push(hull());
188	+	break;
189		//case Token::selected:
190		//  stack.push(getSelectionSet());
191		//  break;
#	Line 217 | Line 222 | namespace OpenMD {
222		int comparator = instruction.tok;
223		int property = instruction.intValue;
224		float comparisonValue = boost::any_cast<float>(instruction.value);
220	–	float propertyValue;
225		OpenMDBitSet bs(nStuntDouble);
226		bs.clearAll();
227
#	Line 274 | Line 278 | namespace OpenMD {
278		case Token::z:
279		propertyValue = sd->getPos().z();
280		break;
281	+	case Token::r:
282	+	propertyValue = sd->getPos().length();
283	+	break;
284		default:
285		unrecognizedAtomProperty(property);
286		}
#	Line 441 | Line 448 | namespace OpenMD {
448		}
449
450
451	+	OpenMDBitSet SelectionEvaluator::hull() {
452	+	OpenMDBitSet bs(nStuntDouble);
453	+
454	+	bs = hullFinder.findHull();
455	+
456	+	return bs;
457	+	}
458	+
459	+
460	+
461		RealType SelectionEvaluator::getCharge(Atom* atom) {
462		RealType charge =0.0;
463		AtomType* atomType = atom->getAtomType();

Comparing trunk/src/selection/SelectionEvaluator.cpp (property svn:keywords):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 1782 by gezelter, Wed Aug 22 02:28:28 2012 UTC

#	Line 0 | Line 1
1	+	Author Id Revision Date

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