| 1 |
|
#ifndef __SIMINFO_H__ |
| 2 |
|
#define __SIMINFO_H__ |
| 3 |
|
|
| 4 |
– |
#include <map> |
| 5 |
– |
#include <string> |
| 6 |
– |
#include <vector> |
| 7 |
– |
|
| 4 |
|
#include "Atom.hpp" |
| 5 |
|
#include "Molecule.hpp" |
| 6 |
|
#include "AbstractClasses.hpp" |
| 116 |
|
|
| 117 |
|
// sets the internal function pointer to fortran. |
| 118 |
|
|
| 119 |
< |
void setInternal( void (*fSetup) setFortranSimList, |
| 120 |
< |
void (*fBox) setFortranBoxList, |
| 121 |
< |
void (*fCut) notifyFortranCutOffList ){ |
| 119 |
> |
void setInternal( setFortranSim_TD fSetup, |
| 120 |
> |
setFortranBox_TD fBox, |
| 121 |
> |
notifyFortranCutOff_TD fCut){ |
| 122 |
|
setFsimulation = fSetup; |
| 123 |
|
setFortranBoxSize = fBox; |
| 124 |
|
notifyFortranCutOffs = fCut; |
| 134 |
|
void scaleBox( double scale ); |
| 135 |
|
|
| 136 |
|
void setRcut( double theRcut ); |
| 137 |
+ |
void setDefaultRcut( double theRcut ); |
| 138 |
|
void setEcr( double theEcr ); |
| 139 |
+ |
void setDefaultEcr( double theEcr ); |
| 140 |
|
void setEcr( double theEcr, double theEst ); |
| 141 |
+ |
void setDefaultEcr( double theEcr, double theEst ); |
| 142 |
+ |
void checkCutOffs( void ); |
| 143 |
|
|
| 144 |
|
double getRcut( void ) { return rCut; } |
| 145 |
|
double getRlist( void ) { return rList; } |
| 169 |
|
|
| 170 |
|
SimState* getConfiguration( void ) { return myConfiguration; } |
| 171 |
|
|
| 172 |
< |
void addProperty(GenericData* prop); |
| 173 |
< |
GenericData* getProperty(const string& propName); |
| 174 |
< |
vector<GenericData*> getProperties(); |
| 172 |
> |
GenericData* getProperty(char* propName); |
| 173 |
> |
GenericData* getProperties() {return properties; } |
| 174 |
|
|
| 175 |
|
int getSeed(void) { return seed; } |
| 176 |
|
void setSeed(int theSeed) { seed = theSeed;} |
| 197 |
|
void calcHmatInv( void ); |
| 198 |
|
void calcBoxL(); |
| 199 |
|
double calcMaxCutOff(); |
| 201 |
– |
void checkCutOffs( void ); |
| 200 |
|
|
| 201 |
+ |
|
| 202 |
|
// private function to initialize the fortran side of the simulation |
| 203 |
< |
void (*setFsimulation) setFortranSimList; |
| 203 |
> |
setFortranSim_TD setFsimulation; |
| 204 |
|
|
| 205 |
< |
void (*setFortranBoxSize) setFortranBoxList; |
| 205 |
> |
setFortranBox_TD setFortranBoxSize; |
| 206 |
|
|
| 207 |
< |
void (*notifyFortranCutOffs) notifyFortranCutOffList; |
| 207 |
> |
notifyFortranCutOff_TD notifyFortranCutOffs; |
| 208 |
|
|
| 209 |
|
//Addtional Properties of SimInfo |
| 210 |
< |
map<string, GenericData*> properties; |
| 210 |
> |
GenericData* properties; |
| 211 |
|
|
| 212 |
|
}; |
| 213 |
|
|
