| 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 |
| 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 "utils/ParameterManager.hpp" |
| 60 |
|
|
| 61 |
|
namespace OpenMD { |
| 109 |
|
DeclareParameter(ForceFieldFileName, std::string); |
| 110 |
|
DeclareParameter(SurfaceTension, RealType); |
| 111 |
|
DeclareParameter(PrintPressureTensor, bool); |
| 112 |
+ |
DeclareParameter(PrintHeatFlux, bool); |
| 113 |
|
DeclareParameter(TaggedAtomPair, intPair); |
| 114 |
|
DeclareParameter(PrintTaggedPairDistance, bool); |
| 115 |
|
DeclareParameter(ElectrostaticSummationMethod, std::string); |
| 122 |
|
DeclareParameter(CompressDumpFile, bool); |
| 123 |
|
DeclareParameter(OutputForceVector, bool); |
| 124 |
|
DeclareParameter(OutputParticlePotential, bool); |
| 125 |
+ |
DeclareParameter(OutputElectricField, bool); |
| 126 |
+ |
DeclareParameter(OutputFluctuatingCharges, bool); |
| 127 |
|
DeclareParameter(SkinThickness, RealType); |
| 128 |
|
DeclareParameter(StatFileFormat, std::string); |
| 129 |
|
DeclareParameter(HydroPropFile, std::string); |
| 140 |
|
DeclareParameter(MTM_Io, RealType); |
| 141 |
|
DeclareParameter(MTM_Sigma, RealType); |
| 142 |
|
DeclareParameter(MTM_R, RealType); |
| 137 |
– |
DeclareParameter(UseRNEMD, bool); |
| 138 |
– |
DeclareParameter(RNEMD_exchangeTime, RealType); |
| 139 |
– |
DeclareParameter(RNEMD_nBins, int); |
| 140 |
– |
DeclareParameter(RNEMD_logWidth, int); |
| 141 |
– |
DeclareParameter(RNEMD_exchangeType, std::string); |
| 142 |
– |
DeclareParameter(RNEMD_objectSelection, std::string); |
| 143 |
– |
DeclareParameter(RNEMD_targetFlux, RealType); |
| 144 |
– |
DeclareParameter(RNEMD_binShift, bool); |
| 145 |
– |
DeclareParameter(RNEMD_outputDimensionalTemperature, bool); |
| 143 |
|
DeclareParameter(UseRestraints, bool); |
| 144 |
|
DeclareParameter(Restraint_file, std::string); |
| 145 |
|
DeclareParameter(HULL_Method, std::string); |
| 146 |
|
DeclareParameter(Alpha, RealType); |
| 147 |
|
DeclareAlterableParameter(MDfileVersion, int); |
| 148 |
< |
|
| 148 |
> |
|
| 149 |
|
public: |
| 150 |
|
bool addComponent(Component* comp); |
| 151 |
|
bool addZConsStamp(ZConsStamp* zcons); |
| 162 |
|
int getNRestraintStamps() {return restraints_.size();} |
| 163 |
|
std::vector<RestraintStamp*> getRestraintStamps() {return restraints_;} |
| 164 |
|
RestraintStamp* getRestraintStampAt(int index) {return restraints_.at(index);} |
| 165 |
+ |
|
| 166 |
+ |
bool addFluctuatingChargeParameters(FluctuatingChargeParameters* flucqPars); |
| 167 |
+ |
FluctuatingChargeParameters* getFluctuatingChargeParameters() {return flucQpars_;} |
| 168 |
+ |
|
| 169 |
+ |
bool addRNEMDParameters(RNEMDParameters* rnemdPars); |
| 170 |
+ |
RNEMDParameters* getRNEMDParameters() {return rnemdPars_;} |
| 171 |
|
|
| 172 |
|
virtual void validate(); |
| 173 |
|
private: |
| 177 |
|
std::vector<RestraintStamp*> restraints_; |
| 178 |
|
std::map<std::string, MoleculeStamp*> moleculeStamps_; |
| 179 |
|
std::pair<int, int> taggedAtomPair_; |
| 180 |
+ |
FluctuatingChargeParameters* flucQpars_; |
| 181 |
+ |
RNEMDParameters* rnemdPars_; |
| 182 |
|
}; |
| 183 |
|
} |
| 184 |
|
#endif |
