111 |
|
|
112 |
|
//parse md file and set up the system |
113 |
|
SimCreator creator; |
114 |
< |
SimInfo* info = creator.createSim(mdFileName); |
114 |
> |
SimInfo* info = creator.createSim(mdFileName, false); |
115 |
|
|
116 |
|
double maxLen; |
117 |
|
if (args_info.length_given) { |
118 |
|
maxLen = args_info.length_arg; |
119 |
|
} else { |
120 |
< |
Mat3x3d hmat = info->getSnapshotManager()->getCurrentSnapshot()->getHmat(); |
121 |
< |
maxLen = std::min(std::min(hmat(0, 0), hmat(1, 1)), hmat(2, 2)) /2 ; |
120 |
> |
double rcut; |
121 |
> |
double rsw; |
122 |
> |
info->getCutoff(rcut, rsw); |
123 |
> |
maxLen = rcut + rsw; |
124 |
|
} |
125 |
|
|
126 |
|
|