ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/OpenMD/branches/development/src/io/Globals.hpp
(Generate patch)

Comparing branches/development/src/io/Globals.hpp (file contents):
Revision 1714 by gezelter, Sat May 19 18:12:46 2012 UTC vs.
Revision 1850 by gezelter, Wed Feb 20 15:39:39 2013 UTC

# Line 35 | Line 35
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).          
38 > * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).          
39   * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40   * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
# Line 54 | Line 54
54   #include "types/ZconsStamp.hpp"
55   #include "types/RestraintStamp.hpp"
56   #include "types/MoleculeStamp.hpp"
57 + #include "flucq/FluctuatingChargeParameters.hpp"
58 + #include "rnemd/RNEMDParameters.hpp"
59 + #include "optimization/MinimizerParameters.hpp"
60   #include "utils/ParameterManager.hpp"
61  
62   namespace OpenMD {
# Line 80 | Line 83 | namespace OpenMD {
83      DeclareParameter(UsePeriodicBoundaryConditions, bool);
84      DeclareParameter(TargetPressure, RealType);
85      DeclareParameter(UseAtomicVirial, bool);
86 +    DeclareParameter(UseLongRangeCorrections, bool);
87      DeclareParameter(TauThermostat, RealType);
88      DeclareParameter(TauBarostat, RealType);
89      DeclareParameter(ZconsTime, RealType);
# Line 89 | Line 93 | namespace OpenMD {
93      DeclareParameter(UseInitalTime, bool);
94      DeclareParameter(UseIntialExtendedSystemState, bool);
95      DeclareParameter(OrthoBoxTolerance, RealType);
92 –    DeclareParameter(Minimizer, std::string);
93 –    DeclareParameter(MinimizerMaxIter, RealType);
94 –    DeclareParameter(MinimizerWriteFreq, int);
95 –    DeclareParameter(MinimizerStepSize, RealType);
96 –    DeclareParameter(MinimizerFTol, RealType);
97 –    DeclareParameter(MinimizerGTol, RealType);
98 –    DeclareParameter(MinimizerLSTol, RealType);
99 –    DeclareParameter(MinimizerLSMaxIter, int);
96      DeclareParameter(ZconsGap, RealType);
97      DeclareParameter(ZconsFixtime, RealType);
98      DeclareParameter(ZconsUsingSMD, bool);
# Line 107 | Line 103 | namespace OpenMD {
103      DeclareParameter(ForceFieldFileName, std::string);
104      DeclareParameter(SurfaceTension, RealType);
105      DeclareParameter(PrintPressureTensor, bool);
106 +    DeclareParameter(PrintHeatFlux, bool);
107      DeclareParameter(TaggedAtomPair, intPair);
108      DeclareParameter(PrintTaggedPairDistance, bool);
109      DeclareParameter(ElectrostaticSummationMethod, std::string);
# Line 137 | Line 134 | namespace OpenMD {
134      DeclareParameter(MTM_Io, RealType);
135      DeclareParameter(MTM_Sigma, RealType);    
136      DeclareParameter(MTM_R, RealType);    
140 –    DeclareParameter(UseRNEMD, bool);
141 –    DeclareParameter(RNEMD_exchangeTime, RealType);
142 –    DeclareParameter(RNEMD_nBins, int);
143 –    DeclareParameter(RNEMD_logWidth, int);
144 –    DeclareParameter(RNEMD_exchangeType, std::string);
145 –    DeclareParameter(RNEMD_objectSelection, std::string);
146 –    DeclareParameter(RNEMD_targetFlux, RealType);
147 –    DeclareParameter(RNEMD_binShift, bool);
148 –    DeclareParameter(RNEMD_outputDimensionalTemperature, bool);
137      DeclareParameter(UseRestraints, bool);
138      DeclareParameter(Restraint_file, std::string);
139      DeclareParameter(HULL_Method, std::string);
140      DeclareParameter(Alpha, RealType);
141      DeclareAlterableParameter(MDfileVersion, int);
142 <    
142 >    DeclareParameter(ElectricField, OpenMD::Vector3d);
143 >
144    public:
145      bool addComponent(Component* comp);
146      bool addZConsStamp(ZConsStamp* zcons);
# Line 168 | Line 157 | namespace OpenMD {
157      int getNRestraintStamps() {return restraints_.size();}
158      std::vector<RestraintStamp*> getRestraintStamps() {return restraints_;}
159      RestraintStamp* getRestraintStampAt(int index) {return restraints_.at(index);}    
160 +
161 +    bool addFluctuatingChargeParameters(FluctuatingChargeParameters* flucqPars);
162 +    FluctuatingChargeParameters* getFluctuatingChargeParameters() {return flucQpars_;}
163 +
164 +    bool addRNEMDParameters(RNEMDParameters* rnemdPars);
165 +    RNEMDParameters* getRNEMDParameters() {return rnemdPars_;}
166 +
167 +    bool addMinimizerParameters(MinimizerParameters* miniPars);
168 +    MinimizerParameters* getMinimizerParameters() {return minimizerPars_;}
169      
170      virtual void validate();
171    private:
# Line 177 | Line 175 | namespace OpenMD {
175      std::vector<RestraintStamp*> restraints_;    
176      std::map<std::string, MoleculeStamp*> moleculeStamps_;
177      std::pair<int, int> taggedAtomPair_;
178 +    FluctuatingChargeParameters* flucQpars_;
179 +    RNEMDParameters* rnemdPars_;
180 +    MinimizerParameters* minimizerPars_;
181   };
182   }
183   #endif

Diff Legend

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