[ViewVC] Diff of: OpenMD/branches/development/src/applications/staticProps/BOPofR.cpp

Comparing branches/development/src/applications/staticProps/BOPofR.cpp (file contents):
Revision 1668 by gezelter, Fri Jan 6 19:03:05 2012 UTC vs.
Revision 1764 by gezelter, Tue Jul 3 18:32:27 2012 UTC

#	Line 50 \| Line 50
50		#include "primitives/Molecule.hpp"
51		#include "utils/NumericConstant.hpp"
52		#include "math/Wigner3jm.hpp"
53	+	#include "brains/Thermo.hpp"
54
55		using namespace MATPACK;
56		namespace OpenMD {
#	Line 189 \| Line 190 \| namespace OpenMD {
190		int nFrames = reader.getNFrames();
191		frameCounter_ = 0;
192
193	+	Thermo thermo(info_);
194	+
195		q_l.resize(lMax_+1);
196		q2.resize(lMax_+1);
197		w.resize(lMax_+1);
#	Line 204 \| Line 207 \| namespace OpenMD {
207		reader.readFrame(istep);
208		frameCounter_++;
209		currentSnapshot_ = info_->getSnapshotManager()->getCurrentSnapshot();
210	<	CenterOfMass = info_->getCom();
210	>	CenterOfMass = thermo.getCom();
211		if (evaluator_.isDynamic()) {
212		seleMan_.setSelectionSet(evaluator_.evaluate());
213		}

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