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root/OpenMD/trunk/src/restraints/Restraint.hpp

Comparing trunk/src/restraints/Restraint.hpp (file contents):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 2020 by gezelter, Mon Sep 22 19:18:35 2014 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).
39	<	* [4]  Vardeman & Gezelter, in progress (2009).
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		*/
42
43		/**
#	Line 68 | Line 69 | namespace OpenMD {
69
70		typedef std::pair<RealType, RealType> RealPair;
71
72	<	Restraint() : twist0_(0.0), swingX0_(0.0), swingY0_(0.0), restType_(0) {
72	>	Restraint() : twist0_(0.0), swingX0_(0.0), swingY0_(0.0), restType_(0),
73	>	printRest_(false) {
74		}
75
76		virtual ~Restraint() {}
#	Line 94 | Line 96 | namespace OpenMD {
96		void setDisplacementForceConstant(RealType kDisp) {
97		kDisp_ = kDisp;
98		restType_ |= rtDisplacement;
99	<	restInfo_[rtDisplacement] = std::make_pair(0.0, 0.0);
99	>	if (printRest_) restInfo_[rtDisplacement] = std::make_pair(0.0, 0.0);
100		}
101
102		void setTwistForceConstant(RealType kTwist) {
103		kTwist_ = kTwist/4;
104		restType_ |= rtTwist;
105	<	restInfo_[rtTwist] = std::make_pair(0.0, 0.0);
105	>	if (printRest_) restInfo_[rtTwist] = std::make_pair(0.0, 0.0);
106		}
107
108		void setSwingXForceConstant(RealType kSwingX) {
109		kSwingX_ = kSwingX;
110		restType_ |= rtSwingX;
111	<	restInfo_[rtSwingX] = std::make_pair(0.0, 0.0);
111	>	if (printRest_) restInfo_[rtSwingX] = std::make_pair(0.0, 0.0);
112		}
113
114		void setSwingYForceConstant(RealType kSwingY) {
115		kSwingY_ = kSwingY;
116		restType_ |= rtSwingY;
117	<	restInfo_[rtSwingY] = std::make_pair(0.0, 0.0);
117	>	if (printRest_) restInfo_[rtSwingY] = std::make_pair(0.0, 0.0);
118		}
119
120		/* restraint angles are measured relative to the ideal structure,
#	Line 122 | Line 124 | namespace OpenMD {
124		void setRestrainedTwistAngle(RealType twist0) {
125		twist0_ = twist0;
126		restType_ |= rtTwist;
127	<	restInfo_[rtTwist] = std::make_pair(0.0, 0.0);
127	>	if (printRest_) restInfo_[rtTwist] = std::make_pair(0.0, 0.0);
128		}
129
130		void setRestrainedSwingXAngle(RealType swingX0) {
131		swingX0_ = swingX0;
132		restType_ |= rtSwingX;
133	<	restInfo_[rtSwingX] = std::make_pair(0.0, 0.0);
133	>	if (printRest_) restInfo_[rtSwingX] = std::make_pair(0.0, 0.0);
134		}
135
136		void setRestrainedSwingYAngle(RealType swingY0) {
137		swingY0_ = swingY0;
138		restType_ |= rtSwingY;
139	<	restInfo_[rtSwingY] = std::make_pair(0.0, 0.0);
139	>	if (printRest_) restInfo_[rtSwingY] = std::make_pair(0.0, 0.0);
140		}
141
142		void setPrintRestraint(bool printRest) {

Comparing trunk/src/restraints/Restraint.hpp (property svn:keywords):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 2020 by gezelter, Mon Sep 22 19:18:35 2014 UTC

#	Line 0 | Line 1
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