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 |
|
|