ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/OpenMD/trunk/src/io/ForceFieldOptions.cpp
(Generate patch)

Comparing trunk/src/io/ForceFieldOptions.cpp (file contents):
Revision 981 by gezelter, Mon Jun 5 18:24:45 2006 UTC vs.
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 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 < #define __C
41 > #define __OPENMD_C
42   #include "io/ForceFieldOptions.hpp"
43  
44 < namespace oopse {
44 > namespace OpenMD {
45  
46      ForceFieldOptions::ForceFieldOptions() {
47        DefineOptionalParameter(Name, "Name");
# Line 51 | Line 51 | namespace oopse {
51        DefineOptionalParameterWithDefaultValue(DistanceType, "DistanceType", "sigma");
52        DefineOptionalParameterWithDefaultValue(EnergyMixingRule, "EnergyMixingRule", "geometric");
53        DefineOptionalParameterWithDefaultValue(EnergyUnitScaling, "EnergyUnitScaling", 1.0);
54 +      DefineOptionalParameterWithDefaultValue(MetallicEnergyUnitScaling, "MetallicEnergyUnitScaling", 1.0);
55        DefineOptionalParameterWithDefaultValue(DistanceUnitScaling, "DistanceUnitScaling", 1.0);
56        DefineOptionalParameterWithDefaultValue(AngleUnitScaling, "AngleUnitScaling", 1.0);
57        DefineOptionalParameterWithDefaultValue(TorsionAngleConvention, "TorsionAngleConvention", "180_is_trans");
58 +      DefineOptionalParameterWithDefaultValue(vdw12scale, "vdW-12-scale", 0.0);
59 +      DefineOptionalParameterWithDefaultValue(vdw13scale, "vdW-13-scale", 0.0);
60        DefineOptionalParameterWithDefaultValue(vdw14scale, "vdW-14-scale", 0.0);
61 +      DefineOptionalParameterWithDefaultValue(electrostatic12scale, "electrostatic-12-scale", 0.0)
62 +      DefineOptionalParameterWithDefaultValue(electrostatic13scale, "electrostatic-13-scale", 0.0)
63        DefineOptionalParameterWithDefaultValue(electrostatic14scale, "electrostatic-14-scale", 0.0)
59 –      DefineOptionalParameterWithDefaultValue(dielectric, "dielectric", 1.0);
64        DefineOptionalParameterWithDefaultValue(GayBerneMu, "GayBerneMu", 2.0);
65        DefineOptionalParameterWithDefaultValue(GayBerneNu, "GayBerneNu", 1.0);
66      }
# Line 64 | Line 68 | namespace oopse {
68  
69    void ForceFieldOptions::makeFortranOptions(ForceOptions& fortranForceOptions){
70      
71 +    fortranForceOptions.vdw12scale = this->getvdw12scale();
72 +    fortranForceOptions.vdw13scale = this->getvdw13scale();
73      fortranForceOptions.vdw14scale = this->getvdw14scale();
74 +    fortranForceOptions.electrostatic12scale = this->getelectrostatic12scale();
75 +    fortranForceOptions.electrostatic13scale = this->getelectrostatic13scale();
76      fortranForceOptions.electrostatic14scale = this->getelectrostatic14scale();
77 +    fortranForceOptions.GayBerneMu = this->getGayBerneMu();
78 +    fortranForceOptions.GayBerneNu = this->getGayBerneNu();
79  
80 +
81      std::string DistanceMix = this->getDistanceMixingRule();
82      toUpper(DistanceMix);
83      if(DistanceMix == "ARITHMETIC"){

Diff Legend

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