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 1465 by chuckv, Fri Jul 9 23:08:25 2010 UTC vs.
Revision 1715 by gezelter, Tue May 22 21:55:31 2012 UTC

# Line 36 | Line 36
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).                        
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   #ifndef IO_GLOBALS_HPP
# Line 112 | Line 113 | namespace OpenMD {
113      DeclareParameter(ElectrostaticScreeningMethod, std::string);
114      DeclareParameter(DampingAlpha, RealType);
115      DeclareParameter(Dielectric, RealType);
116 +    DeclareParameter(CutoffMethod, std::string);
117      DeclareParameter(CutoffPolicy, std::string);
118      DeclareParameter(SwitchingFunctionType, std::string);
119      DeclareParameter(CompressDumpFile, bool);
120      DeclareParameter(OutputForceVector, bool);
121 +    DeclareParameter(OutputParticlePotential, bool);
122 +    DeclareParameter(OutputElectricField, bool);
123 +    DeclareParameter(OutputFluctuatingCharges, bool);
124      DeclareParameter(SkinThickness, RealType);
125      DeclareParameter(StatFileFormat, std::string);    
126      DeclareParameter(HydroPropFile, std::string);
# Line 139 | Line 144 | namespace OpenMD {
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);
149      DeclareParameter(UseRestraints, bool);
150      DeclareParameter(Restraint_file, std::string);
151      DeclareParameter(HULL_Method, std::string);
152      DeclareParameter(Alpha, RealType);
153 <    
153 >    DeclareParameter(FlucQPropagator, std::string);
154 >    DeclareParameter(FlucQFriction, RealType);    
155 >    DeclareParameter(FlucQTolerance, RealType);    
156 >    DeclareParameter(FlucQMaxIterations, int);    
157 >    DeclareParameter(FlucQTargetTemp, RealType);
158 >    DeclareParameter(FlucQtauThermostat, RealType);
159 >    DeclareAlterableParameter(MDfileVersion, int);
160 >
161    public:
162      bool addComponent(Component* comp);
163      bool addZConsStamp(ZConsStamp* zcons);
# Line 160 | Line 174 | namespace OpenMD {
174      int getNRestraintStamps() {return restraints_.size();}
175      std::vector<RestraintStamp*> getRestraintStamps() {return restraints_;}
176      RestraintStamp* getRestraintStampAt(int index) {return restraints_.at(index);}    
163 –
164 –    //std::string getRestraint_file(){
177      
178      virtual void validate();
179    private:

Diff Legend

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