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 |
|
|