754 |
|
return maxCutoffRadius; |
755 |
|
} |
756 |
|
|
757 |
< |
void SimInfo::setupCutoff() { |
758 |
< |
double rcut_; //cutoff radius |
759 |
< |
double rsw_; //switching radius |
757 |
> |
void SimInfo::getCutoff(double& rcut, double& rsw) { |
758 |
|
|
759 |
|
if (fInfo_.SIM_uses_Charges | fInfo_.SIM_uses_Dipoles | fInfo_.SIM_uses_RF) { |
760 |
|
|
800 |
|
} |
801 |
|
|
802 |
|
} |
803 |
< |
|
803 |
> |
} |
804 |
> |
|
805 |
> |
void SimInfo::setupCutoff() { |
806 |
> |
getCutoff(rcut_, rsw_); |
807 |
|
double rnblist = rcut_ + 1; // skin of neighbor list |
808 |
|
|
809 |
|
//Pass these cutoff radius etc. to fortran. This function should be called once and only once |