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

Comparing trunk/src/primitives/DirectionalAtom.cpp (file contents):
Revision 1424 by gezelter, Tue Mar 30 15:05:38 2010 UTC vs.
Revision 1797 by gezelter, Mon Sep 10 20:58:00 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 109 | Line 117 | namespace OpenMD {
117		Vector3d force;
118		Vector3d torque;
119		Vector3d myEuler;
120	<	RealType phi, theta, psi;
120	>	RealType phi, theta;
121	>	// RealType psi;
122		RealType cphi, sphi, ctheta, stheta;
123		Vector3d ephi;
124		Vector3d etheta;
#	Line 121 | Line 130 | namespace OpenMD {
130
131		phi = myEuler[0];
132		theta = myEuler[1];
133	<	psi = myEuler[2];
133	>	// psi = myEuler[2];
134
135		cphi = cos(phi);
136		sphi = sin(phi);

Comparing trunk/src/primitives/DirectionalAtom.cpp (property svn:keywords):
Revision 1424 by gezelter, Tue Mar 30 15:05:38 2010 UTC vs.
Revision 1797 by gezelter, Mon Sep 10 20:58:00 2012 UTC

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

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