| 29 |
|
useGB = 0; |
| 30 |
|
useEAM = 0; |
| 31 |
|
|
| 32 |
– |
|
| 33 |
– |
|
| 32 |
|
wrapMeSimInfo( this ); |
| 33 |
|
} |
| 34 |
|
|
| 35 |
+ |
void SimInfo::setBox(double newBox[3]) { |
| 36 |
+ |
box_x = newBox[0]; |
| 37 |
+ |
box_y = newBox[1]; |
| 38 |
+ |
box_z = newBox[2]; |
| 39 |
+ |
setFortranBoxSize(newBox); |
| 40 |
+ |
} |
| 41 |
+ |
|
| 42 |
+ |
void SimInfo::getBox(double theBox[3]) { |
| 43 |
+ |
theBox[0] = box_x; |
| 44 |
+ |
theBox[1] = box_y; |
| 45 |
+ |
theBox[2] = box_z; |
| 46 |
+ |
} |
| 47 |
+ |
|
| 48 |
|
void SimInfo::refreshSim(){ |
| 49 |
|
|
| 50 |
|
simtype fInfo; |
| 62 |
|
fInfo.dielect = dielectric; |
| 63 |
|
|
| 64 |
|
fInfo.SIM_uses_PBC = usePBC; |
| 65 |
+ |
//fInfo.SIM_uses_LJ = 0; |
| 66 |
|
fInfo.SIM_uses_LJ = useLJ; |
| 67 |
< |
|
| 68 |
< |
//fInfo.SIM_uses_sticky = useSticky; |
| 57 |
< |
fInfo.SIM_uses_sticky = 0; |
| 67 |
> |
fInfo.SIM_uses_sticky = useSticky; |
| 68 |
> |
//fInfo.SIM_uses_sticky = 0; |
| 69 |
|
fInfo.SIM_uses_dipoles = useDipole; |
| 70 |
|
//fInfo.SIM_uses_dipoles = 0; |
| 71 |
< |
fInfo.SIM_uses_RF = useReactionField; |
| 71 |
> |
//fInfo.SIM_uses_RF = useReactionField; |
| 72 |
> |
fInfo.SIM_uses_RF = 0; |
| 73 |
|
fInfo.SIM_uses_GB = useGB; |
| 74 |
|
fInfo.SIM_uses_EAM = useEAM; |
| 75 |
|
|
| 77 |
|
|
| 78 |
|
isError = 0; |
| 79 |
|
|
| 80 |
< |
fInfo; |
| 81 |
< |
n_atoms; |
| 82 |
< |
identArray; |
| 83 |
< |
n_exclude; |
| 84 |
< |
excludes; |
| 85 |
< |
nGlobalExcludes; |
| 86 |
< |
globalExcludes; |
| 87 |
< |
isError; |
| 80 |
> |
// fInfo; |
| 81 |
> |
// n_atoms; |
| 82 |
> |
// identArray; |
| 83 |
> |
// n_exclude; |
| 84 |
> |
// excludes; |
| 85 |
> |
// nGlobalExcludes; |
| 86 |
> |
// globalExcludes; |
| 87 |
> |
// isError; |
| 88 |
|
|
| 89 |
|
setFsimulation( &fInfo, &n_atoms, identArray, &n_exclude, excl, |
| 90 |
|
&nGlobalExcludes, globalExcludes, &isError ); |
