| 20 |
|
setTemp = 0; |
| 21 |
|
thermalTime = 0.0; |
| 22 |
|
|
| 23 |
+ |
usePBC = 0; |
| 24 |
+ |
useLJ = 0; |
| 25 |
+ |
useSticky = 0; |
| 26 |
+ |
useDipole = 0; |
| 27 |
+ |
useReactionField = 0; |
| 28 |
+ |
useGB = 0; |
| 29 |
+ |
useEAM = 0; |
| 30 |
+ |
|
| 31 |
+ |
|
| 32 |
+ |
|
| 33 |
|
wrapMeSimInfo( this ); |
| 34 |
|
} |
| 35 |
|
|
| 44 |
|
|
| 45 |
|
fInfo.rlist = rList; |
| 46 |
|
fInfo.rcut = rCut; |
| 47 |
< |
fInfo.rlistsq = rlist * rlist; |
| 48 |
< |
fInfo.rcutsq = rCut * rCut; |
| 49 |
< |
fInfo.rcut6 = fInfo.rcutsq * fInfo.rcutsq * fInfo.rcutsq; |
| 50 |
< |
fInfo.natoms = n_atoms; |
| 41 |
< |
fInfo.usePBC = usePBC; |
| 42 |
< |
strcpy( fInfo.ensemble, ensemble ); |
| 43 |
< |
strcpy( fInfo.mixingRule, mixingRule ); |
| 47 |
> |
fInfo.rrf = rRF; |
| 48 |
> |
fInfo.rt = 0.95 * rRF; |
| 49 |
> |
fInfo.dielect = dielectric; |
| 50 |
> |
|
| 51 |
|
|
| 52 |
+ |
fInfo.SIM_uses_PBC = usePBC; |
| 53 |
+ |
fInfo.SIM_uses_LJ = useLJ; |
| 54 |
+ |
fInfo.SIM_uses_sticky = useSticky; |
| 55 |
+ |
fInfo.SIM_uses_dipoles = useDipole; |
| 56 |
+ |
fInfo.SIM_uses_RF = useReactionField; |
| 57 |
+ |
fInfo.SIM_uses_GB = useGB; |
| 58 |
+ |
fInfo.SIM_uses_EAM = useEAM; |
| 59 |
+ |
|
| 60 |
+ |
|
| 61 |
|
isError = 0; |
| 46 |
– |
setFsimulation( &fInfo, &isError ); |
| 62 |
|
|
| 63 |
+ |
fInfo; |
| 64 |
+ |
n_atoms; |
| 65 |
+ |
identArray; |
| 66 |
+ |
n_exclude; |
| 67 |
+ |
excludes; |
| 68 |
+ |
nGlobalExcludes; |
| 69 |
+ |
globalExcludes; |
| 70 |
+ |
isError; |
| 71 |
+ |
|
| 72 |
+ |
setFsimulation( &fInfo, &n_atoms, identArray, &n_exclude, excludes, &nGlobalExcludes, globalExcludes, &isError ); |
| 73 |
+ |
|
| 74 |
|
if( isError ){ |
| 75 |
|
|
| 76 |
|
sprintf( painCave.errMsg, |
