| 49 |
|
#include <string> |
| 50 |
|
#include <map> |
| 51 |
|
|
| 52 |
– |
#include "io/BASS_interface.h" |
| 52 |
|
#include "types/Component.hpp" |
| 53 |
< |
#include "types/MakeStamps.hpp" |
| 54 |
< |
#include "types/ZconStamp.hpp" |
| 56 |
< |
|
| 53 |
> |
#include "types/ZconsStamp.hpp" |
| 54 |
> |
#include "types/MoleculeStamp.hpp" |
| 55 |
|
#include "utils/ParameterManager.hpp" |
| 56 |
|
|
| 57 |
< |
class Globals { |
| 57 |
> |
namespace oopse { |
| 58 |
> |
class Globals : public DataHolder { |
| 59 |
|
public: |
| 60 |
|
Globals(); |
| 61 |
+ |
virtual ~Globals(); |
| 62 |
|
|
| 63 |
|
DeclareParameter(ForceField, std::string); |
| 64 |
– |
DeclareParameter(NComponents, int); |
| 64 |
|
DeclareParameter(TargetTemp, double); |
| 65 |
|
DeclareParameter(Ensemble, std::string); |
| 66 |
|
DeclareParameter(Dt, double); |
| 67 |
|
DeclareParameter(RunTime, double); |
| 68 |
|
DeclareParameter(InitialConfig, std::string); |
| 69 |
|
DeclareParameter(FinalConfig, std::string); |
| 71 |
– |
DeclareParameter(NMol, int); |
| 72 |
– |
DeclareParameter(Density, double); |
| 73 |
– |
DeclareParameter(Box, double); |
| 74 |
– |
DeclareParameter(BoxX, double); |
| 75 |
– |
DeclareParameter(BoxY, double); |
| 76 |
– |
DeclareParameter(BoxZ, double); |
| 70 |
|
DeclareParameter(SampleTime, double); |
| 71 |
|
DeclareParameter(ResetTime, double); |
| 72 |
|
DeclareParameter(StatusTime, double); |
| 75 |
|
DeclareParameter(Dielectric, double); |
| 76 |
|
DeclareParameter(TempSet, bool); |
| 77 |
|
DeclareParameter(ThermalTime, double); |
| 85 |
– |
DeclareParameter(MixingRule, std::string); |
| 78 |
|
DeclareParameter(UsePeriodicBoundaryConditions, bool); |
| 79 |
|
DeclareParameter(TargetPressure, double); |
| 80 |
|
DeclareParameter(TauThermostat, double); |
| 81 |
|
DeclareParameter(TauBarostat, double); |
| 82 |
|
DeclareParameter(ZconsTime, double); |
| 91 |
– |
DeclareParameter(NZconstraints, int); |
| 83 |
|
DeclareParameter(ZconsTol, double); |
| 84 |
|
DeclareParameter(ZconsForcePolicy, std::string); |
| 85 |
|
DeclareParameter(Seed, int); |
| 118 |
|
DeclareParameter(SkinThickness, double); |
| 119 |
|
DeclareParameter(StatFileFormat, std::string); |
| 120 |
|
|
| 130 |
– |
private: |
| 131 |
– |
typedef std::map<std::string, ParameterBase*> ParamMap; |
| 132 |
– |
ParamMap parameters_; |
| 133 |
– |
|
| 134 |
– |
Component* current_component; |
| 135 |
– |
Component** components; // the array of components |
| 136 |
– |
|
| 137 |
– |
ZconStamp* current_zConstraint; |
| 138 |
– |
ZconStamp** zConstraints; // the array of zConstraints |
| 139 |
– |
|
| 140 |
– |
char* checkMe(); |
| 141 |
– |
|
| 121 |
|
public: |
| 122 |
< |
int newComponent( event* the_event ); |
| 123 |
< |
int componentAssign( event* the_event ); |
| 124 |
< |
int componentEnd( event* the_event ); |
| 122 |
> |
bool addComponent(Component* comp); |
| 123 |
> |
bool addZConsStamp(ZConsStamp* zcons); |
| 124 |
> |
bool addMoleculeStamp(MoleculeStamp* molStamp); |
| 125 |
> |
int getNComponents() {return components_.size();} |
| 126 |
> |
std::vector<Component*> getComponents() {return components_;} |
| 127 |
> |
Component* getComponentAt(int index) {return components_.at(index);} |
| 128 |
|
|
| 129 |
< |
int newZconstraint( event* the_event ); |
| 130 |
< |
int zConstraintAssign( event* the_event ); |
| 131 |
< |
int zConstraintEnd( event* the_event ); |
| 150 |
< |
|
| 151 |
< |
int globalAssign( event* the_event ); |
| 152 |
< |
int globalEnd( event* the_event ); |
| 129 |
> |
int getNZconsStamps() {return zconstraints_.size();} |
| 130 |
> |
std::vector<ZConsStamp*> getZconsStamps() {return zconstraints_;} |
| 131 |
> |
ZConsStamp* getZconsStampAt(int index) {return zconstraints_.at(index);} |
| 132 |
|
|
| 133 |
< |
ZconStamp** getZconStamp() {return zConstraints;} |
| 134 |
< |
Component** getComponents() {return components;} |
| 133 |
> |
virtual void validate(); |
| 134 |
> |
private: |
| 135 |
> |
std::vector<Component*> components_; |
| 136 |
> |
std::vector<ZConsStamp*> zconstraints_; |
| 137 |
> |
std::map<std::string, MoleculeStamp*> moleculeStamps_; |
| 138 |
> |
|
| 139 |
|
}; |
| 140 |
+ |
} |
| 141 |
|
#endif |
| 142 |
|
|
