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root/OpenMD/branches/development/src/brains/Snapshot.cpp

Comparing:
trunk/src/brains/Snapshot.cpp (file contents), Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
branches/development/src/brains/Snapshot.cpp (file contents), Revision 1540 by gezelter, Mon Jan 17 21:34:36 2011 UTC

#	Line 51 | Line 51
51		#include "utils/NumericConstant.hpp"
52		#include "utils/simError.h"
53		#include "utils/Utility.hpp"
54	+	#include <cstdio>
55	+
56		namespace OpenMD {
57
58		void  Snapshot::setHmat(const Mat3x3d& m) {
59		hmat_ = m;
60		invHmat_ = hmat_.inverse();
61
60	–
62		//prepare fortran Hmat
63		RealType fortranHmat[9];
64		RealType fortranInvHmat[9];
#	Line 135 | Line 136 | namespace OpenMD {
136		// calc the wrapped real coordinates from the wrapped scaled coordinates
137		pos = hmat_ * scaled;
138
139	<	} else {//if it is orthoRhombic, we could improve efficiency by only caculating the diagonal element
139	>	} else {
140	>
141	>	// if it is orthoRhombic, we could improve efficiency by only
142	>	// caculating the diagonal element
143
144		// calc the scaled coordinates.
145		for (i=0; i<3; i++) {
#	Line 150 | Line 154 | namespace OpenMD {
154		// calc the wrapped real coordinates from the wrapped scaled coordinates
155		for (i=0; i<3; i++) {
156		pos[i] = scaled[i] * hmat_(i, i);
157	<	}
154	<
157	>	}
158		}
156	–
159		}
160
161		Vector3d Snapshot::getCOM() {
#	Line 182 | Line 184 | namespace OpenMD {
184		}
185		return COMw_;
186		}
185	–
187		}
188

Comparing:
trunk/src/brains/Snapshot.cpp (property svn:keywords), Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
branches/development/src/brains/Snapshot.cpp (property svn:keywords), Revision 1540 by gezelter, Mon Jan 17 21:34:36 2011 UTC

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

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