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root/OpenMD/trunk/src/constraints/ConstraintElem.hpp

Comparing trunk/src/constraints/ConstraintElem.hpp (file contents):
Revision 507 by gezelter, Fri Apr 15 22:04:00 2005 UTC vs.
Revision 1782 by gezelter, Wed Aug 22 02:28:28 2012 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, 24107 (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		#ifndef CONSTRAINTS_CONTRAINTELEM_HPP
#	Line 45 | Line 46
46		#include "primitives/StuntDouble.hpp"
47		#include "utils/GenericData.hpp"
48		#include "utils/simError.h"
49	<	namespace oopse {
49	>	namespace OpenMD {
50
51		/**
52		* @class ConstraintElem ConstraintElem.hpp "constraints/ConstraintElem.hpp"
#	Line 94 | Line 95 | namespace oopse {
95		StuntDouble* getStuntDouble() { return sd_; }
96
97		/**
98	<	* Returns the global index of this stuntdouble.
98	>	* Returns the global index of this stuntRealType.
99		* @return  the global index of this stuntdouble
100		*/
101		int getGlobalIndex() {
#	Line 102 | Line 103 | namespace oopse {
103		}
104
105		/**
106	<	* Sets the global index of this stuntdouble.
106	>	* Sets the global index of this stuntRealType.
107		* @param new global index to be set
108		*/
109		void setGlobalIndex(int index) {
#	Line 454 | Line 455 | namespace oopse {
455		}
456
457		/**
458	<	* Sets  the previous euler angles of this stuntdouble.
458	>	* Sets  the previous euler angles of this stuntRealType.
459		* @param euler  new euler angles
460		* @see #getEuler
461		* @note actual storage data is rotation matrix
#	Line 692 | Line 693 | namespace oopse {
693		* Returns the gradient of this stuntdouble
694		* @return the gradient of this stuntdouble
695		*/
696	<	std::vector<double> getGrad() {
696	>	std::vector<RealType> getGrad() {
697		return sd_->getGrad();
698		}
699
#	Line 720 | Line 721 | namespace oopse {
721		}
722
723		/** Returns the mass of this stuntdouble */
724	<	double getMass() {
724	>	RealType getMass() {
725		return sd_->getMass();
726		}
727
#	Line 728 | Line 729 | namespace oopse {
729		* Sets the mass of this stuntdoulbe
730		* @param mass the mass to be set
731		*/
732	<	void setMass(double mass) {
732	>	void setMass(RealType mass) {
733		sd_->setMass(mass);
734		}
735
#	Line 737 | Line 738 | namespace oopse {
738		return sd_->getType();
739		}
740
741	<	/** Sets the name of this stuntdouble*/
741	>	/** Sets the name of this stuntRealType*/
742		void setType(const std::string& name) {
743		sd_->setType(name);
744		}

Comparing trunk/src/constraints/ConstraintElem.hpp (property svn:keywords):
Revision 507 by gezelter, Fri Apr 15 22:04:00 2005 UTC vs.
Revision 1782 by gezelter, Wed Aug 22 02:28:28 2012 UTC

#	Line 0 | Line 1
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