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root/OpenMD/trunk/src/applications/hydrodynamics/ApproximationModel.cpp

Comparing trunk/src/applications/hydrodynamics/ApproximationModel.cpp (file contents):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 1793 by gezelter, Fri Aug 31 21:16:10 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 "applications/hydrodynamics/ApproximationModel.hpp"
#	Line 71 | Line 72 | namespace OpenMD {
72
73		bool ApproximationModel::calcHydroProps(Shape* shape, RealType viscosity, RealType temperature) {
74
74	–	bool ret = true;
75		HydroProp* cr = new HydroProp();
76		HydroProp* cd = new HydroProp();
77		calcHydroPropsAtCR(beads_, viscosity, temperature, cr);
#	Line 83 | Line 83 | namespace OpenMD {
83
84		bool ApproximationModel::calcHydroPropsAtCR(std::vector<BeadParam>& beads, RealType viscosity, RealType temperature, HydroProp* cr) {
85
86	<	int nbeads = beads.size();
86	>	unsigned int nbeads = beads.size();
87		DynamicRectMatrix<RealType> B(3*nbeads, 3*nbeads);
88		DynamicRectMatrix<RealType> C(3*nbeads, 3*nbeads);
89		Mat3x3d I;
#	Line 120 | Line 120 | namespace OpenMD {
120
121		//prepare U Matrix relative to arbitrary origin O(0.0, 0.0, 0.0)
122		std::vector<Mat3x3d> U;
123	<	for (int i = 0; i < nbeads; ++i) {
123	>	for (unsigned int i = 0; i < nbeads; ++i) {
124		Mat3x3d currU;
125		currU.setupSkewMat(beads[i].pos);
126		U.push_back(currU);
#	Line 151 | Line 151 | namespace OpenMD {
151		}
152
153		// add the volume correction
154	<	Xiorr += (6.0 * viscosity * volume) * I;
154	>	Xiorr += (RealType(6.0) * viscosity * volume) * I;
155
156		Xiott *= PhysicalConstants::viscoConvert;
157		Xiotr *= PhysicalConstants::viscoConvert;
#	Line 256 | Line 256 | namespace OpenMD {
256
257		bool ApproximationModel::calcHydroPropsAtCD(std::vector<BeadParam>& beads, RealType viscosity, RealType temperature, HydroProp* cd) {
258
259	<	int nbeads = beads.size();
259	>	unsigned int nbeads = beads.size();
260		DynamicRectMatrix<RealType> B(3*nbeads, 3*nbeads);
261		DynamicRectMatrix<RealType> C(3*nbeads, 3*nbeads);
262		Mat3x3d I;
#	Line 293 | Line 293 | namespace OpenMD {
293
294		//prepare U Matrix relative to arbitrary origin O(0.0, 0.0, 0.0)
295		std::vector<Mat3x3d> U;
296	<	for (int i = 0; i < nbeads; ++i) {
296	>	for (unsigned int i = 0; i < nbeads; ++i) {
297		Mat3x3d currU;
298		currU.setupSkewMat(beads[i].pos);
299		U.push_back(currU);
#	Line 323 | Line 323 | namespace OpenMD {
323		}
324		}
325		// add the volume correction here:
326	<	Xirr += (6.0 * viscosity * volume) * I;
326	>	Xirr += (RealType(6.0) * viscosity * volume) * I;
327
328		Xitt *= PhysicalConstants::viscoConvert;
329		Xitr *= PhysicalConstants::viscoConvert;

Comparing trunk/src/applications/hydrodynamics/ApproximationModel.cpp (property svn:keywords):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 1793 by gezelter, Fri Aug 31 21:16:10 2012 UTC

#	Line 0 | Line 1
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