src/flucq/FluctuatingChargeParameters.cpp

/*
 * Copyright (c) 2012 The University of Notre Dame. All Rights Reserved.
 *
 * The University of Notre Dame grants you ("Licensee") a
 * non-exclusive, royalty free, license to use, modify and
 * redistribute this software in source and binary code form, provided
 * that the following conditions are met:
 *
 * 1. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 2. Redistributions in binary form must reproduce the above copyright
 *    notice, this list of conditions and the following disclaimer in the
 *    documentation and/or other materials provided with the
 *    distribution.
 *
 * This software is provided "AS IS," without a warranty of any
 * kind. All express or implied conditions, representations and
 * warranties, including any implied warranty of merchantability,
 * fitness for a particular purpose or non-infringement, are hereby
 * excluded.  The University of Notre Dame and its licensors shall not
 * be liable for any damages suffered by licensee as a result of
 * using, modifying or distributing the software or its
 * derivatives. In no event will the University of Notre Dame or its
 * licensors be liable for any lost revenue, profit or data, or for
 * direct, indirect, special, consequential, incidental or punitive
 * damages, however caused and regardless of the theory of liability,
 * arising out of the use of or inability to use software, even if the
 * University of Notre Dame has been advised of the possibility of
 * such damages.
 *
 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the appropriate papers when you publish your
 * work.  Good starting points are:
 *                                                                      
 * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).             
 * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
 * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
 * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
 * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 */
 
#include <iostream>
#include <stdlib.h>
#include <string.h>

#include "flucq/FluctuatingChargeParameters.hpp"

namespace OpenMD {
  FluctuatingChargeParameters::FluctuatingChargeParameters() { 
    DefineOptionalParameterWithDefaultValue(Propagator, "propagator", "NVT");
    DefineOptionalParameterWithDefaultValue(Friction, "friction", 1600.0);    
    DefineOptionalParameterWithDefaultValue(Tolerance, "tolerance", 1.0e-6);    
    DefineOptionalParameterWithDefaultValue(MaxIterations, "maxIterations", 100);    
    DefineOptionalParameterWithDefaultValue(TargetTemp, "targetTemp", 1.0e-6);
    DefineOptionalParameterWithDefaultValue(TauThermostat, "tauThermostat", 10.0);
    DefineOptionalParameterWithDefaultValue(DragCoefficient, "dragCoefficient", 0.01);
  }
  
  FluctuatingChargeParameters::~FluctuatingChargeParameters() {    
  }
  
  void FluctuatingChargeParameters::validate() {
    CheckParameter(Propagator, isEqualIgnoreCase("NVT") || isEqualIgnoreCase("Langevin") || isEqualIgnoreCase("Minimizer") || isEqualIgnoreCase("Exact") );
    CheckParameter(Friction, isNonNegative());    
    CheckParameter(Tolerance, isPositive());    
    CheckParameter(MaxIterations, isPositive());    
    CheckParameter(TargetTemp,  isNonNegative());
    CheckParameter(TauThermostat, isPositive()); 
    CheckParameter(DragCoefficient, isPositive()); 
  }
  
}
Revision:	1766
Committed:	Thu Jul 5 17:08:25 2012 UTC (12 years, 9 months ago) by gezelter
File size:	3551 byte(s)
Log Message:	Added Fluctuating Charge Langevin propagator, and made it the default fixed some errors on the one-center slater coulomb integrals, and some parameters in PhysicalConstants.
#	Content
1	/*
2	* Copyright (c) 2012 The University of Notre Dame. All Rights Reserved.
3	*
4	* The University of Notre Dame grants you ("Licensee") a
5	* non-exclusive, royalty free, license to use, modify and
6	* redistribute this software in source and binary code form, provided
7	* that the following conditions are met:
8	*
9	* 1. Redistributions of source code must retain the above copyright
10	* notice, this list of conditions and the following disclaimer.
11	*
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.
16	*
17	* This software is provided "AS IS," without a warranty of any
18	* kind. All express or implied conditions, representations and
19	* warranties, including any implied warranty of merchantability,
20	* fitness for a particular purpose or non-infringement, are hereby
21	* excluded. The University of Notre Dame and its licensors shall not
22	* be liable for any damages suffered by licensee as a result of
23	* using, modifying or distributing the software or its
24	* derivatives. In no event will the University of Notre Dame or its
25	* licensors be liable for any lost revenue, profit or data, or for
26	* direct, indirect, special, consequential, incidental or punitive
27	* damages, however caused and regardless of the theory of liability,
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	#include <iostream>
44	#include <stdlib.h>
45	#include <string.h>
46
47	#include "flucq/FluctuatingChargeParameters.hpp"
48
49	namespace OpenMD {
50	FluctuatingChargeParameters::FluctuatingChargeParameters() {
51	DefineOptionalParameterWithDefaultValue(Propagator, "propagator", "NVT");
52	DefineOptionalParameterWithDefaultValue(Friction, "friction", 1600.0);
53	DefineOptionalParameterWithDefaultValue(Tolerance, "tolerance", 1.0e-6);
54	DefineOptionalParameterWithDefaultValue(MaxIterations, "maxIterations", 100);
55	DefineOptionalParameterWithDefaultValue(TargetTemp, "targetTemp", 1.0e-6);
56	DefineOptionalParameterWithDefaultValue(TauThermostat, "tauThermostat", 10.0);
57	DefineOptionalParameterWithDefaultValue(DragCoefficient, "dragCoefficient", 0.01);
58	}
59
60	FluctuatingChargeParameters::~FluctuatingChargeParameters() {
61	}
62
63	void FluctuatingChargeParameters::validate() {
64	CheckParameter(Propagator, isEqualIgnoreCase("NVT") \|\| isEqualIgnoreCase("Langevin") \|\| isEqualIgnoreCase("Minimizer") \|\| isEqualIgnoreCase("Exact") );
65	CheckParameter(Friction, isNonNegative());
66	CheckParameter(Tolerance, isPositive());
67	CheckParameter(MaxIterations, isPositive());
68	CheckParameter(TargetTemp, isNonNegative());
69	CheckParameter(TauThermostat, isPositive());
70	CheckParameter(DragCoefficient, isPositive());
71	}
72
73	}