16 |
|
n_constraints = 0; |
17 |
|
n_oriented = 0; |
18 |
|
n_dipoles = 0; |
19 |
+ |
ndf = 0; |
20 |
+ |
ndfRaw = 0; |
21 |
|
the_integrator = NULL; |
22 |
|
setTemp = 0; |
23 |
|
thermalTime = 0.0; |
31 |
|
useGB = 0; |
32 |
|
useEAM = 0; |
33 |
|
|
34 |
+ |
wrapMeSimInfo( this ); |
35 |
+ |
} |
36 |
|
|
37 |
+ |
void SimInfo::setBox(double newBox[3]) { |
38 |
+ |
box_x = newBox[0]; |
39 |
+ |
box_y = newBox[1]; |
40 |
+ |
box_z = newBox[2]; |
41 |
+ |
setFortranBoxSize(newBox); |
42 |
+ |
} |
43 |
|
|
44 |
< |
wrapMeSimInfo( this ); |
44 |
> |
void SimInfo::getBox(double theBox[3]) { |
45 |
> |
theBox[0] = box_x; |
46 |
> |
theBox[1] = box_y; |
47 |
> |
theBox[2] = box_z; |
48 |
|
} |
49 |
+ |
|
50 |
+ |
int SimInfo::getNDF(){ |
51 |
+ |
int ndf_local, ndf; |
52 |
+ |
|
53 |
+ |
ndf_local = 3 * n_atoms + 3 * n_oriented - n_constraints; |
54 |
|
|
55 |
+ |
#ifdef IS_MPI |
56 |
+ |
MPI_Allreduce(&ndf_local,&ndf,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD); |
57 |
+ |
#else |
58 |
+ |
ndf = ndf_local; |
59 |
+ |
#endif |
60 |
+ |
|
61 |
+ |
ndf = ndf - 3; |
62 |
+ |
|
63 |
+ |
return ndf; |
64 |
+ |
} |
65 |
+ |
|
66 |
+ |
int SimInfo::getNDFraw() { |
67 |
+ |
int ndfRaw_local, ndfRaw; |
68 |
+ |
|
69 |
+ |
// Raw degrees of freedom that we have to set |
70 |
+ |
ndfRaw_local = 3 * n_atoms + 3 * n_oriented; |
71 |
+ |
|
72 |
+ |
#ifdef IS_MPI |
73 |
+ |
MPI_Allreduce(&ndfRaw_local,&ndfRaw,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD); |
74 |
+ |
#else |
75 |
+ |
ndfRaw = ndfRaw_local; |
76 |
+ |
#endif |
77 |
+ |
|
78 |
+ |
return ndfRaw; |
79 |
+ |
} |
80 |
+ |
|
81 |
|
void SimInfo::refreshSim(){ |
82 |
|
|
83 |
|
simtype fInfo; |
95 |
|
fInfo.dielect = dielectric; |
96 |
|
|
97 |
|
fInfo.SIM_uses_PBC = usePBC; |
98 |
+ |
//fInfo.SIM_uses_LJ = 0; |
99 |
|
fInfo.SIM_uses_LJ = useLJ; |
100 |
< |
//fInfo.SIM_uses_sticky = useSticky; |
101 |
< |
fInfo.SIM_uses_sticky = 0; |
100 |
> |
fInfo.SIM_uses_sticky = useSticky; |
101 |
> |
//fInfo.SIM_uses_sticky = 0; |
102 |
|
fInfo.SIM_uses_dipoles = useDipole; |
103 |
|
//fInfo.SIM_uses_dipoles = 0; |
104 |
< |
fInfo.SIM_uses_RF = useReactionField; |
104 |
> |
//fInfo.SIM_uses_RF = useReactionField; |
105 |
> |
fInfo.SIM_uses_RF = 0; |
106 |
|
fInfo.SIM_uses_GB = useGB; |
107 |
|
fInfo.SIM_uses_EAM = useEAM; |
108 |
|
|
110 |
|
|
111 |
|
isError = 0; |
112 |
|
|
113 |
< |
fInfo; |
114 |
< |
n_atoms; |
115 |
< |
identArray; |
116 |
< |
n_exclude; |
117 |
< |
excludes; |
118 |
< |
nGlobalExcludes; |
119 |
< |
globalExcludes; |
120 |
< |
isError; |
113 |
> |
// fInfo; |
114 |
> |
// n_atoms; |
115 |
> |
// identArray; |
116 |
> |
// n_exclude; |
117 |
> |
// excludes; |
118 |
> |
// nGlobalExcludes; |
119 |
> |
// globalExcludes; |
120 |
> |
// isError; |
121 |
|
|
122 |
|
setFsimulation( &fInfo, &n_atoms, identArray, &n_exclude, excl, |
123 |
|
&nGlobalExcludes, globalExcludes, &isError ); |
135 |
|
"succesfully sent the simulation information to fortran.\n"); |
136 |
|
MPIcheckPoint(); |
137 |
|
#endif // is_mpi |
138 |
+ |
|
139 |
+ |
ndf = this->getNDF(); |
140 |
+ |
ndfRaw = this->getNDFraw(); |
141 |
+ |
|
142 |
|
} |
143 |
|
|