support a second usage model with fix bond/swap

This commit is contained in:
Steve Plimpton
2021-08-19 14:01:06 -06:00
parent 355dd5db9b
commit eebbbe9f73
2 changed files with 48 additions and 30 deletions

View File

@ -261,12 +261,12 @@ void FixBondSwap::post_integrate()
// J must be on-processor (J < nlocal)
// I,J must be in fix group
// I,J must have same molecule IDs
// use case 1:
// use case 1 (see doc page):
// if user defines mol IDs appropriately for linear chains,
// this will mean they are same distance from (either) chain end
// use case 2:
// use case 2 (see doc page):
// if user defines a unique mol ID for desired bond sites (on any chain)
// and defines the fix group for these sites,
// and defines the fix group as these sites,
// this will mean they are eligible bond sites
int ntest = static_cast<int> (fraction * neligible);