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root/OpenMD/branches/development/src/restraints/Restraint.hpp

Comparing:
trunk/src/restraints/Restraint.hpp (file contents), Revision 1361 by cli2, Tue Sep 8 13:45:27 2009 UTC vs.
branches/development/src/restraints/Restraint.hpp (file contents), Revision 1850 by gezelter, Wed Feb 20 15:39:39 2013 UTC

#	Line 6 | Line 6
6		* redistribute this software in source and binary code form, provided
7		* that the following conditions are met:
8		*
9	<	* 1. Acknowledgement of the program authors must be made in any
10	<	*    publication of scientific results based in part on use of the
11	<	*    program.  An acceptable form of acknowledgement is citation of
12	<	*    the article in which the program was described (Matthew
13	<	*    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14	<	*    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15	<	*    Parallel Simulation Engine for Molecular Dynamics,"
16	<	*    J. Comput. Chem. 26, pp. 252-271 (2005))
17	<	*
18	<	* 2. Redistributions of source code must retain the above copyright
9	>	* 1. Redistributions of source code must retain the above copyright
10		*    notice, this list of conditions and the following disclaimer.
11		*
12	<	* 3. Redistributions in binary form must reproduce the above copyright
12	>	* 2. Redistributions in binary form must reproduce the above copyright
13		*    notice, this list of conditions and the following disclaimer in the
14		*    documentation and/or other materials provided with the
15		*    distribution.
#	Line 37 | Line 28
28		* arising out of the use of or inability to use software, even if the
29		* University of Notre Dame has been advised of the possibility of
30		* such damages.
31	+	*
32	+	* SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
33	+	* research, please cite the appropriate papers when you publish your
34	+	* work.  Good starting points are:
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, 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 54 | Line 55
55		#include "math/Vector3.hpp"
56		#include <map>
57
58	<	namespace oopse {
58	>	namespace OpenMD {
59
60		class Restraint {
61		public:
#	Line 137 | Line 138 | namespace oopse {
138		restInfo_[rtSwingY] = std::make_pair(0.0, 0.0);
139		}
140
141	+	void setPrintRestraint(bool printRest) {
142	+	printRest_ = printRest;
143	+	}
144	+
145		RealType getDisplacementForceConstant() { return kDisp_; }
146		RealType getTwistForceConstant() { return kTwist_; }
147		RealType getSwingXForceConstant() { return kSwingX_; }
#	Line 144 | Line 149 | namespace oopse {
149		RealType getRestrainedTwistAngle() { return twist0_; }
150		RealType getRestrainedSwingXAngle() { return swingX0_; }
151		RealType getRestrainedSwingYAngle() { return swingY0_; }
152	<	std::map<int, RealPair> getRestraintInfo() { return restInfo_; }
152	>	std::map<int, RealPair> getRestraintInfo() { return restInfo_; }
153	>	bool getPrintRestraint() { return printRest_; }
154
155		protected:
156
#	Line 157 | Line 163 | namespace oopse {
163		RealType twist0_;
164		RealType swingX0_;
165		RealType swingY0_;
166	+	bool printRest_;
167
168		int restType_;
169		std::string restName_;

Comparing:
trunk/src/restraints/Restraint.hpp (property svn:keywords), Revision 1361 by cli2, Tue Sep 8 13:45:27 2009 UTC vs.
branches/development/src/restraints/Restraint.hpp (property svn:keywords), Revision 1850 by gezelter, Wed Feb 20 15:39:39 2013 UTC

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