| 19 |
|
the_integrator = NULL; |
| 20 |
|
setTemp = 0; |
| 21 |
|
thermalTime = 0.0; |
| 22 |
+ |
rCut = 0.0; |
| 23 |
|
|
| 24 |
|
usePBC = 0; |
| 25 |
|
useLJ = 0; |
| 29 |
|
useGB = 0; |
| 30 |
|
useEAM = 0; |
| 31 |
|
|
| 31 |
– |
|
| 32 |
– |
|
| 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; |
| 51 |
|
int isError; |
| 52 |
+ |
int* excl; |
| 53 |
|
|
| 54 |
|
fInfo.box[0] = box_x; |
| 55 |
|
fInfo.box[1] = box_y; |
| 57 |
|
|
| 58 |
|
fInfo.rlist = rList; |
| 59 |
|
fInfo.rcut = rCut; |
| 60 |
< |
fInfo.rrf = rRF; |
| 61 |
< |
fInfo.rt = 0.95 * rRF; |
| 60 |
> |
fInfo.rrf = ecr; |
| 61 |
> |
fInfo.rt = ecr - est; |
| 62 |
|
fInfo.dielect = dielectric; |
| 50 |
– |
|
| 63 |
|
|
| 64 |
|
fInfo.SIM_uses_PBC = usePBC; |
| 65 |
+ |
//fInfo.SIM_uses_LJ = 0; |
| 66 |
|
fInfo.SIM_uses_LJ = useLJ; |
| 67 |
|
fInfo.SIM_uses_sticky = useSticky; |
| 68 |
+ |
//fInfo.SIM_uses_sticky = 0; |
| 69 |
|
fInfo.SIM_uses_dipoles = useDipole; |
| 70 |
< |
fInfo.SIM_uses_RF = useReactionField; |
| 70 |
> |
//fInfo.SIM_uses_dipoles = 0; |
| 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 |
|
|
| 76 |
+ |
excl = Exclude::getArray(); |
| 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, excludes, &nGlobalExcludes, globalExcludes, &isError ); |
| 89 |
> |
setFsimulation( &fInfo, &n_atoms, identArray, &n_exclude, excl, |
| 90 |
> |
&nGlobalExcludes, globalExcludes, &isError ); |
| 91 |
|
|
| 92 |
|
if( isError ){ |
| 93 |
|
|
