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root/OpenMD/trunk/src/brains/ForceField.hpp

Comparing:
trunk/src/UseTheForce/ForceField.hpp (file contents), Revision 1282 by gezelter, Wed Jul 30 18:11:19 2008 UTC vs.
branches/development/src/UseTheForce/ForceField.hpp (file contents), Revision 1476 by gezelter, Wed Jul 21 18:31:05 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		/**
#	Line 66 | Line 66
66		#include "types/InversionType.hpp"
67		#include "types/NonBondedInteractionType.hpp"
68		#include "UseTheForce/fForceOptions.h"
69	<	namespace oopse {
69	>	namespace OpenMD {
70
71		/**
72		* @class ForceField ForceField.hpp ''UseTheForce/ForceField.hpp"
#	Line 138 | Line 138 | namespace oopse {
138		unsigned int getNAtomType() {
139		return atomTypeCont_.size();
140		}
141	+
142	+	AtomTypeContainer* getAtomTypes() {
143	+	return &atomTypeCont_;
144	+	}
145	+
146	+	NonBondedInteractionTypeContainer* getNonBondedInteractionTypes() {
147	+	return &nonBondedInteractionTypeCont_;
148	+	}
149
150		bool addAtomType(const std::string &at, AtomType* atomType);
151
#	Line 186 | Line 194 | namespace oopse {
194		std::string forceFieldFileName_;
195
196		};
197	<	}//end namespace oopse
197	>	}//end namespace OpenMD
198		#endif
199

Comparing:
trunk/src/UseTheForce/ForceField.hpp (property svn:keywords), Revision 1282 by gezelter, Wed Jul 30 18:11:19 2008 UTC vs.
branches/development/src/UseTheForce/ForceField.hpp (property svn:keywords), Revision 1476 by gezelter, Wed Jul 21 18:31:05 2010 UTC

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