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root/OpenMD/trunk/src/primitives/DirectionalAtom.cpp

Comparing trunk/src/primitives/DirectionalAtom.cpp (file contents):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 1782 by gezelter, Wed Aug 22 02:28:28 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 "primitives/DirectionalAtom.hpp"
44	+	#include "types/DirectionalAdapter.hpp"
45	+	#include "types/MultipoleAdapter.hpp"
46		#include "utils/simError.h"
47		namespace OpenMD {
48
49	<	DirectionalAtom::DirectionalAtom(DirectionalAtomType* dAtomType)
50	<	: Atom(dAtomType){
49	>	DirectionalAtom::DirectionalAtom(AtomType* dAtomType)
50	>	: Atom(dAtomType) {
51		objType_= otDAtom;
52	<	if (dAtomType->isMultipole()) {
53	<	electroBodyFrame_ = dAtomType->getElectroBodyFrame();
52	>
53	>	DirectionalAdapter da = DirectionalAdapter(dAtomType);
54	>	I_ = da.getI();
55	>
56	>	MultipoleAdapter ma = MultipoleAdapter(dAtomType);
57	>	if (ma.isMultipole()) {
58	>	electroBodyFrame_ = ma.getElectroBodyFrame();
59		}
60	<
60	>
61		// Check if one of the diagonal inertia tensor of this directional
62		// atom is zero:
63		int nLinearAxis = 0;
#	Line 73 | Line 81 | namespace OpenMD {
81		}
82
83		Mat3x3d DirectionalAtom::getI() {
84	<	return static_cast<DirectionalAtomType*>(getAtomType())->getI();
84	>	return I_;
85		}
86
87		void DirectionalAtom::setPrevA(const RotMat3x3d& a) {
#	Line 134 | Line 142 | namespace OpenMD {
142		ephi[1] = 0.0;
143		ephi[2] = 1.0;
144
145	<	etheta[0] = -sphi;
146	<	etheta[1] =  cphi;
147	<	etheta[2] =  0.0;
145	>	//etheta[0] = -sphi;
146	>	//etheta[1] =  cphi;
147	>	//etheta[2] =  0.0;
148
149	+	etheta[0] = cphi;
150	+	etheta[1] = sphi;
151	+	etheta[2] = 0.0;
152	+
153		epsi[0] = stheta * cphi;
154		epsi[1] = stheta * sphi;
155		epsi[2] = ctheta;

Comparing trunk/src/primitives/DirectionalAtom.cpp (property svn:keywords):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 1782 by gezelter, Wed Aug 22 02:28:28 2012 UTC

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

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