[ViewVC] Diff of: OpenMD/branches/development/src/utils/MoLocator.cpp

Comparing:
trunk/src/utils/MoLocator.cpp (file contents), Revision 1442 by gezelter, Mon May 10 17:28:26 2010 UTC vs.
branches/development/src/utils/MoLocator.cpp (file contents), Revision 1767 by gezelter, Fri Jul 6 22:01:58 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 <iostream>
#	Line 93 \| Line 94 \| namespace OpenMD {
94		void MoLocator::calcRef( void ){
95		AtomStamp* currAtomStamp;
96		RigidBodyStamp* rbStamp;
97	<	int nAtoms;
97	>	unsigned int nAtoms;
98		int nRigidBodies;
99		std::vector<RealType> mass;
100		Vector3d coor;
#	Line 106 \| Line 107 \| namespace OpenMD {
107		nAtoms= myStamp->getNAtoms();
108		nRigidBodies = myStamp->getNRigidBodies();
109
110	<	for(size_t i=0; i<nAtoms; i++){
110	>	for(unsigned int i = 0; i < nAtoms; i++){
111
112		currAtomStamp = myStamp->getAtomStamp(i);
113
#	Line 196 \| Line 197 \| namespace OpenMD {
197		}
198
199		RealType getMolMass(MoleculeStamp molStamp, ForceField myFF) {
200	<	int nAtoms;
200	>	unsigned int nAtoms;
201		RealType totMass = 0;
202		nAtoms = molStamp->getNAtoms();
203
204	<	for(size_t i = 0; i < nAtoms; i++) {
204	>	for(unsigned int i = 0; i < nAtoms; i++) {
205		AtomStamp *currAtomStamp = molStamp->getAtomStamp(i);
206		totMass += getAtomMass(currAtomStamp->getType(), myFF);
207		}

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