From f3b3c34f045463645d94b806a61a7a18a3869c2c Mon Sep 17 00:00:00 2001
From: sjplimp
delete_atoms style args-
group args = group-ID
region args = region-ID
@@ -23,7 +23,10 @@
cutoff = delete one atom from pairs of atoms within the cutoff (distance units)
group1-ID = one atom in pair must be in this group
group2-ID = other atom in pair must be in this group
-
+ porosity args = region-ID fraction seed
+ region-ID = region within which to perform deletions
+ fraction = delete this fraction of atoms
+ seed = random number seed (positive integer)
delete_atoms group edge delete_atoms region sphere delete_atoms overlap 0.3 all all -delete_atoms overlap 0.5 solvent colloid +delete_atoms overlap 0.5 solvent colloid +delete_atoms porosity cube 0.1
Description:
@@ -61,6 +65,13 @@ have occurred that no atom pairs within the cutoff will remain minimum number of atoms will be deleted, or that the same atoms will be deleted when running on different numbers of processors. +For style porosity a specified fraction of atoms are deleted +within the specified region. For example, if fraction is 0.1, then +10% of the atoms will be deleted. The atoms to delete are chosen +randomly. There is no guarantee that the exact fraction of atoms will +be deleted, or that the same atoms will be deleted when running on +different numbers of processors. +
After atoms are deleted, if the system is not molecular (no bonds), then atom IDs are re-assigned so that they run from 1 to the number of atoms in the system. This is not done for molecular systems, since it diff --git a/doc/delete_atoms.txt b/doc/delete_atoms.txt index add63b0b3a..ee99483af8 100644 --- a/doc/delete_atoms.txt +++ b/doc/delete_atoms.txt @@ -12,14 +12,17 @@ delete_atoms command :h3 delete_atoms style args :pre -style = {group} or {region} or {overlap} :ulb,l +style = {group} or {region} or {overlap} or {porosity} :ulb,l {group} args = group-ID {region} args = region-ID {overlap} args = cutoff group1-ID group2-ID cutoff = delete one atom from pairs of atoms within the cutoff (distance units) group1-ID = one atom in pair must be in this group group2-ID = other atom in pair must be in this group -:pre + {porosity} args = region-ID fraction seed + region-ID = region within which to perform deletions + fraction = delete this fraction of atoms + seed = random number seed (positive integer) :pre :ule [Examples:] @@ -27,7 +30,8 @@ style = {group} or {region} or {overlap} :ulb,l delete_atoms group edge delete_atoms region sphere delete_atoms overlap 0.3 all all -delete_atoms overlap 0.5 solvent colloid :pre +delete_atoms overlap 0.5 solvent colloid +delete_atoms porosity cube 0.1 :pre [Description:] @@ -56,6 +60,13 @@ have occurred that no atom pairs within the cutoff will remain minimum number of atoms will be deleted, or that the same atoms will be deleted when running on different numbers of processors. +For style {porosity} a specified {fraction} of atoms are deleted +within the specified region. For example, if fraction is 0.1, then +10% of the atoms will be deleted. The atoms to delete are chosen +randomly. There is no guarantee that the exact fraction of atoms will +be deleted, or that the same atoms will be deleted when running on +different numbers of processors. + After atoms are deleted, if the system is not molecular (no bonds), then atom IDs are re-assigned so that they run from 1 to the number of atoms in the system. This is not done for molecular systems, since it diff --git a/doc/fix_langevin.html b/doc/fix_langevin.html index 16ac1bf03b..9e3e9e1fe1 100644 --- a/doc/fix_langevin.html +++ b/doc/fix_langevin.html @@ -23,7 +23,7 @@