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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 1442 by gezelter, Mon May 10 17:28:26 2010 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]  Vardeman & Gezelter, in progress (2009).
40		*/
41
42		#ifndef CONSTRAINTS_CONTRAINTELEM_HPP
#	Line 45 | Line 45
45		#include "primitives/StuntDouble.hpp"
46		#include "utils/GenericData.hpp"
47		#include "utils/simError.h"
48	<	namespace oopse {
48	>	namespace OpenMD {
49
50		/**
51		* @class ConstraintElem ConstraintElem.hpp "constraints/ConstraintElem.hpp"
#	Line 94 | Line 94 | namespace oopse {
94		StuntDouble* getStuntDouble() { return sd_; }
95
96		/**
97	<	* Returns the global index of this stuntdouble.
97	>	* Returns the global index of this stuntRealType.
98		* @return  the global index of this stuntdouble
99		*/
100		int getGlobalIndex() {
#	Line 102 | Line 102 | namespace oopse {
102		}
103
104		/**
105	<	* Sets the global index of this stuntdouble.
105	>	* Sets the global index of this stuntRealType.
106		* @param new global index to be set
107		*/
108		void setGlobalIndex(int index) {
#	Line 454 | Line 454 | namespace oopse {
454		}
455
456		/**
457	<	* Sets  the previous euler angles of this stuntdouble.
457	>	* Sets  the previous euler angles of this stuntRealType.
458		* @param euler  new euler angles
459		* @see #getEuler
460		* @note actual storage data is rotation matrix
#	Line 692 | Line 692 | namespace oopse {
692		* Returns the gradient of this stuntdouble
693		* @return the gradient of this stuntdouble
694		*/
695	<	std::vector<double> getGrad() {
695	>	std::vector<RealType> getGrad() {
696		return sd_->getGrad();
697		}
698
#	Line 720 | Line 720 | namespace oopse {
720		}
721
722		/** Returns the mass of this stuntdouble */
723	<	double getMass() {
723	>	RealType getMass() {
724		return sd_->getMass();
725		}
726
#	Line 728 | Line 728 | namespace oopse {
728		* Sets the mass of this stuntdoulbe
729		* @param mass the mass to be set
730		*/
731	<	void setMass(double mass) {
731	>	void setMass(RealType mass) {
732		sd_->setMass(mass);
733		}
734
#	Line 737 | Line 737 | namespace oopse {
737		return sd_->getType();
738		}
739
740	<	/** Sets the name of this stuntdouble*/
740	>	/** Sets the name of this stuntRealType*/
741		void setType(const std::string& name) {
742		sd_->setType(name);
743		}

Comparing trunk/src/constraints/ConstraintElem.hpp (property svn:keywords):
Revision 507 by gezelter, Fri Apr 15 22:04:00 2005 UTC vs.
Revision 1442 by gezelter, Mon May 10 17:28:26 2010 UTC

#	Line 0 | Line 1
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