[ViewVC] Diff of: OpenMD/trunk/src/parallel/ForceDecomposition.cpp

Comparing trunk/src/parallel/ForceDecomposition.cpp (file contents):
Revision 1895 by gezelter, Mon Jul 1 21:09:37 2013 UTC vs.
Revision 1938 by gezelter, Thu Oct 31 15:32:17 2013 UTC

#	Line 39 \| Line 39
39		* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40		* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41		*/
42	<	#include "parallel/ForceDecomposition.hpp"
43	<	#include "math/Vector3.hpp"
42	>
43		#ifdef IS_MPI
44		#include <mpi.h>
45		#endif
46
47	+	#include "parallel/ForceDecomposition.hpp"
48	+	#include "math/Vector3.hpp"
49	+
50		using namespace std;
51		namespace OpenMD {
52
#	Line 98 \| Line 100 \| namespace OpenMD {
100
101		void ForceDecomposition::fillSelfData(SelfData &sdat, int atom1) {
102
103	<	sdat.atype = atypesLocal[atom1];
103	>	//sdat.atype = atypesLocal[atom1];
104		sdat.atid = idents[atom1];
105
106		sdat.pot = &embeddingPot;
#	Line 141 \| Line 143 \| namespace OpenMD {
143		}
144
145		if (storageLayout_ & DataStorage::dslFlucQForce) {
146	<	sdat.dVdFQ = &(snap_->atomData.flucQFrc[atom1]);
146	>	sdat.flucQfrc = &(snap_->atomData.flucQFrc[atom1]);
147		}
148		}
149

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