129 |
|
simtype fInfo; |
130 |
|
int isError; |
131 |
|
int* excl; |
132 |
+ |
|
133 |
+ |
fInfo.rrf = 0.0; |
134 |
+ |
fInfo.rt = 0.0; |
135 |
+ |
fInfo.dielect = 0.0; |
136 |
|
|
137 |
|
fInfo.box[0] = box_x; |
138 |
|
fInfo.box[1] = box_y; |
140 |
|
|
141 |
|
fInfo.rlist = rList; |
142 |
|
fInfo.rcut = rCut; |
139 |
– |
fInfo.rrf = ecr; |
140 |
– |
fInfo.rt = ecr - est; |
141 |
– |
fInfo.dielect = dielectric; |
143 |
|
|
144 |
+ |
if( useDipole ){ |
145 |
+ |
fInfo.rrf = ecr; |
146 |
+ |
fInfo.rt = ecr - est; |
147 |
+ |
if( useReactionField )fInfo.dielect = dielectric; |
148 |
+ |
} |
149 |
+ |
|
150 |
|
fInfo.SIM_uses_PBC = usePBC; |
151 |
|
//fInfo.SIM_uses_LJ = 0; |
152 |
|
fInfo.SIM_uses_LJ = useLJ; |
153 |
|
fInfo.SIM_uses_sticky = useSticky; |
154 |
|
//fInfo.SIM_uses_sticky = 0; |
155 |
< |
fInfo.SIM_uses_dipoles = useDipole; |
156 |
< |
//fInfo.SIM_uses_dipoles = 0; |
155 |
> |
//fInfo.SIM_uses_dipoles = useDipole; |
156 |
> |
fInfo.SIM_uses_dipoles = 0; |
157 |
|
//fInfo.SIM_uses_RF = useReactionField; |
158 |
|
fInfo.SIM_uses_RF = 0; |
159 |
|
fInfo.SIM_uses_GB = useGB; |