ViewVC Help

View File | Revision Log | Show Annotations | View Changeset | Root Listing

root/OpenMD/branches/development/src/integrators/Integrator.cpp

Comparing:
trunk/src/integrators/Integrator.cpp (file contents), Revision 1330 by skuang, Thu Mar 19 21:03:36 2009 UTC vs.
branches/development/src/integrators/Integrator.cpp (file contents), Revision 1469 by gezelter, Mon Jul 19 14:07:59 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		#include "brains/Snapshot.hpp"
43		#include "integrators/Integrator.hpp"
44		#include "utils/simError.h"
45	<	namespace oopse {
45	>	namespace OpenMD {
46		Integrator::Integrator(SimInfo* info)
47		: info_(info), forceMan_(NULL) , needPotential(false), needStress(false),
48		needReset(false), velocitizer_(NULL), needVelocityScaling(false),
#	Line 96 | Line 96 | namespace oopse {
96		needReset = true;
97		resetTime = simParams->getResetTime();
98		}
99	–
100	–
101	–	if (simParams->haveUseRNEMD()) {
102	–	if (simParams->getUseRNEMD()) {
103	–	useRNEMD = simParams->getUseRNEMD();
104	–	if (simParams->haveRNEMD_swapTime()) {
105	–	RNEMD_swapTime = simParams->getRNEMD_swapTime();
106	–	}
107	–	}
108	–	}
99
100		// Create a default ForceManager: If the subclass wants to use
101		// a different ForceManager, use setForceManager
102	+
103	+	std::cerr << __PRETTY_FUNCTION__ << "\n";
104		forceMan_ = new ForceManager(info);
105	<
105	>
106		// check for the temperature set flag (velocity scaling)
107		if (simParams->haveTempSet()) {
108		needVelocityScaling = simParams->getTempSet();
#	Line 126 | Line 118 | namespace oopse {
118
119		}
120		}
121	<
121	>
122		// Create a default a velocitizer: If the subclass wants to use
123		// a different velocitizer, use setVelocitizer
124		velocitizer_ = new Velocitizer(info);
133	–	// Create a default a RNEMD.
134	–	rnemd_ = new RNEMD(info);
135	–
136	–	}
125
126	+	if (simParams->haveUseRNEMD()) {
127	+	if (simParams->getUseRNEMD()) {
128	+	// Create a default a RNEMD.
129	+	rnemd_ = new RNEMD(info);
130	+	useRNEMD = simParams->getUseRNEMD();
131	+	if (simParams->haveRNEMD_exchangeTime()) {
132	+	RNEMD_exchangeTime = simParams->getRNEMD_exchangeTime();
133	+	}
134	+	}
135	+	}
136	+	}
137	+
138		Integrator::~Integrator(){
139		delete forceMan_;
140		delete velocitizer_;

Comparing:
trunk/src/integrators/Integrator.cpp (property svn:keywords), Revision 1330 by skuang, Thu Mar 19 21:03:36 2009 UTC vs.
branches/development/src/integrators/Integrator.cpp (property svn:keywords), Revision 1469 by gezelter, Mon Jul 19 14:07:59 2010 UTC

#	Line 0 | Line 1
1	+	Author Id Revision Date

Diff Legend

–	Removed lines
+	Added lines
<	Changed lines
>	Changed lines