| 97 |
|
int n_mol; // n_molecules; |
| 98 |
|
Molecule* molecules; // the array of molecules |
| 99 |
|
|
| 100 |
< |
int nComponents; // the number of componentsin the system |
| 100 |
> |
int nComponents; // the number of components in the system |
| 101 |
|
int* componentsNmol; // the number of molecules of each component |
| 102 |
|
MoleculeStamp** compStamps;// the stamps matching the components |
| 103 |
|
LinkedMolStamp* headStamp; // list of stamps used in the simulation |
| 120 |
|
|
| 121 |
|
// sets the internal function pointer to fortran. |
| 122 |
|
|
| 123 |
< |
void setInternal( void (*fSetup) setFortranSimList, |
| 124 |
< |
void (*fBox) setFortranBoxList, |
| 125 |
< |
void (*fCut) notifyFortranCutOffList ){ |
| 123 |
> |
void setInternal( setFortranSim_TD fSetup, |
| 124 |
> |
setFortranBox_TD fBox, |
| 125 |
> |
notifyFortranCutOff_TD fCut){ |
| 126 |
|
setFsimulation = fSetup; |
| 127 |
|
setFortranBoxSize = fBox; |
| 128 |
|
notifyFortranCutOffs = fCut; |
| 201 |
|
void checkCutOffs( void ); |
| 202 |
|
|
| 203 |
|
// private function to initialize the fortran side of the simulation |
| 204 |
< |
void (*setFsimulation) setFortranSimList; |
| 204 |
> |
setFortranSim_TD setFsimulation; |
| 205 |
|
|
| 206 |
< |
void (*setFortranBoxSize) setFortranBoxList; |
| 206 |
> |
setFortranBox_TD setFortranBoxSize; |
| 207 |
|
|
| 208 |
< |
void (*notifyFortranCutOffs) notifyFortranCutOffList; |
| 208 |
> |
notifyFortranCutOff_TD notifyFortranCutOffs; |
| 209 |
|
|
| 210 |
|
//Addtional Properties of SimInfo |
| 211 |
|
map<string, GenericData*> properties; |
