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root/OpenMD/branches/development/src/io/Globals.hpp
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Comparing trunk/src/io/Globals.hpp (file contents):
Revision 1359 by gezelter, Mon Jul 20 17:50:40 2009 UTC vs.
Revision 1360 by cli2, Mon Sep 7 16:31:51 2009 UTC

# Line 51 | Line 51
51  
52   #include "types/Component.hpp"
53   #include "types/ZconsStamp.hpp"
54 + #include "types/RestraintStamp.hpp"
55   #include "types/MoleculeStamp.hpp"
56   #include "utils/ParameterManager.hpp"
57  
# Line 98 | Line 99 | namespace oopse {
99      DeclareParameter(ZconsGap, RealType);
100      DeclareParameter(ZconsFixtime, RealType);
101      DeclareParameter(ZconsUsingSMD, bool);
102 <    DeclareParameter(UseSolidThermInt, bool);
102 <    DeclareParameter(UseLiquidThermInt, bool);
102 >    DeclareParameter(UseThermodynamicIntegration, bool);
103      DeclareParameter(ThermodynamicIntegrationLambda, RealType);
104      DeclareParameter(ThermodynamicIntegrationK, RealType);
105      DeclareParameter(ForceFieldVariant, std::string);
106      DeclareParameter(ForceFieldFileName, std::string);
107 –    DeclareParameter(ThermIntDistSpringConst, RealType);
108 –    DeclareParameter(ThermIntThetaSpringConst, RealType);
109 –    DeclareParameter(ThermIntOmegaSpringConst, RealType);
107      DeclareParameter(SurfaceTension, RealType);
108      DeclareParameter(PrintPressureTensor, bool);
109      DeclareParameter(TaggedAtomPair, intPair);
# Line 143 | Line 140 | namespace oopse {
140      DeclareParameter(RNEMD_swapType, std::string);
141      DeclareParameter(RNEMD_objectSelection, std::string);
142      DeclareParameter(UseRestraints, bool);
146 –    DeclareParameter(Restraint_objectSelection, std::string);
147 –    DeclareParameter(Restraint_type, std::string);
143      DeclareParameter(Restraint_file, std::string);
144 <    DeclareParameter(Restraint_DisplacementSpringConstant, RealType);
150 <    DeclareParameter(Restraint_RollSpringConstant, RealType);  // phi
151 <    DeclareParameter(Restraint_PitchSpringConstant, RealType); // theta
152 <    DeclareParameter(Restraint_YawSpringConstant, RealType);   // psi
144 >
145      
146    public:
147      bool addComponent(Component* comp);
148      bool addZConsStamp(ZConsStamp* zcons);
149 +    bool addRestraintStamp(RestraintStamp* rest);
150      bool addMoleculeStamp(MoleculeStamp* molStamp);
151      int getNComponents() {return components_.size();}
152      std::vector<Component*> getComponents() {return components_;}
# Line 162 | Line 155 | namespace oopse {
155      int getNZconsStamps() {return zconstraints_.size();}
156      std::vector<ZConsStamp*> getZconsStamps() {return zconstraints_;}
157      ZConsStamp* getZconsStampAt(int index) {return zconstraints_.at(index);}    
158 +
159 +    int getNRestraintStamps() {return restraints_.size();}
160 +    std::vector<RestraintStamp*> getRestraintStamps() {return restraints_;}
161 +    RestraintStamp* getRestraintStampAt(int index) {return restraints_.at(index);}    
162 +
163 +    //std::string getRestraint_file(){
164      
165      virtual void validate();
166    private:
167      
168      std::vector<Component*> components_;
169      std::vector<ZConsStamp*> zconstraints_;    
170 +    std::vector<RestraintStamp*> restraints_;    
171      std::map<std::string, MoleculeStamp*> moleculeStamps_;
172      std::pair<int, int> taggedAtomPair_;
173   };

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