Updated doc (use of overlap clarified)
This commit is contained in:
@ -314,6 +314,16 @@ radius is taken into account so that all new molecules will be created
|
||||
at locations not closer than (*radius* + molecule radius) from the location
|
||||
of any existing atom in the system.
|
||||
|
||||
.. note::
|
||||
|
||||
Checking for overlaps is a very costly operation (O(N) for each new atom/molecule,
|
||||
where N is the number of existing atoms) and the intended use of this keyword is,
|
||||
for example, adding small amounts of new atoms/molecules to relatively sparse systems
|
||||
mid simulation (between consecutive runs), i.e. where running an energy minimization
|
||||
procedure isn't an option.
|
||||
In any case, the use of the *maxtries* keyword in combination with *overlap* is
|
||||
highly recommended.
|
||||
|
||||
The *units* keyword determines the meaning of the distance units used
|
||||
to specify the coordinates of the one particle created by the *single*
|
||||
style. A *box* value selects standard distance units as defined by
|
||||
|
||||
@ -769,10 +769,7 @@ void CreateAtoms::add_random()
|
||||
|
||||
if (overlapflag) {
|
||||
int reject_local = 0;
|
||||
//TODO this could be done only on the proc where coords are
|
||||
// (using local + ghost atoms), BUT it is possible that
|
||||
// ocutsq > skin^2 (although highly unlikely... warning?)
|
||||
// This is only relevant for highly inhomogeous systems... ?
|
||||
// Could be done more efficiently... (only on proc where coords are?)
|
||||
for (int i = 0; i < nlocal; i++) {
|
||||
delx = xone[0] - x[i][0];
|
||||
dely = xone[1] - x[i][1];
|
||||
|
||||
Reference in New Issue
Block a user