[ViewVC] Diff of: OpenMD/trunk/src/primitives/Inversion.cpp

Comparing trunk/src/primitives/Inversion.cpp (file contents):
Revision 1782 by gezelter, Wed Aug 22 02:28:28 2012 UTC vs.
Revision 1890 by gezelter, Tue Jun 18 21:06:25 2013 UTC

#	Line 35 \| Line 35
35		*
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).
38	>	* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
39		* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40		* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41		*/
#	Line 50 \| Line 50 \| namespace OpenMD {
50		Inversion::Inversion(Atom atom1, Atom atom2, Atom *atom3,
51		Atom atom4, InversionType it) :
52		atom1_(atom1), atom2_(atom2), atom3_(atom3), atom4_(atom4),
53	<	inversionType_(it) { }
53	>	inversionType_(it) {
54	>	inversionKey_ = inversionType_->getKey();
55	>	}
56
57		void Inversion::calcForce(RealType& angle, bool doParticlePot) {
58
#	Line 86 \| Line 88 \| namespace OpenMD {
88		if (cos_phi < -1.0) cos_phi = -1.0;
89
90		RealType dVdcosPhi;
91	<	inversionType_->calcForce(cos_phi, potential_, dVdcosPhi);
91	>	switch (inversionKey_) {
92	>	case itCosAngle:
93	>	inversionType_->calcForce(cos_phi, potential_, dVdcosPhi);
94	>	break;
95	>	case itAngle:
96	>	RealType phi = acos(cos_phi);
97	>	RealType dVdPhi;
98	>	inversionType_->calcForce(phi, potential_, dVdPhi);
99	>	RealType sin_phi = sqrt(1.0 - cos_phi * cos_phi);
100	>	if (fabs(sin_phi) < 1.0E-6) {
101	>	sin_phi = 1.0E-6;
102	>	}
103	>	dVdcosPhi = dVdPhi / sin_phi;
104	>	break;
105	>	}
106	>
107		Vector3d f1 ;
108		Vector3d f2 ;
109		Vector3d f3 ;

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