From f37b59601bf6a556e2666a45a0de726cfb44a4e5 Mon Sep 17 00:00:00 2001 From: rneder Date: Tue, 19 Jun 2018 17:14:18 +0200 Subject: [PATCH] Added 'ligand' option to 'prop' command --- discus/prog/appl_dis.hlp | 4 ++++ discus/prog/modify_mod.f90 | 3 +++ 2 files changed, 7 insertions(+) diff --git a/discus/prog/appl_dis.hlp b/discus/prog/appl_dis.hlp index 35db1151..c5722abd 100644 --- a/discus/prog/appl_dis.hlp +++ b/discus/prog/appl_dis.hlp @@ -5603,6 +5603,7 @@ O = outside, the atom is outside of the crystal E = external, the atom is close to an external surface I = internal, the atom is close to an internal surface + L = ligand, the atom is in a ligand molecule place by deco The atom properties are set at: reading a unit cell or structure file @@ -5665,6 +5666,9 @@ through the ==> 'domain' menu. Individual distances to the boundary can be set within the ==> 'domain' menu through the ==> 'domain/fuzzy' command. + "ligand" + The rules apply if an atom is inside a ligand molecule that was + placed onto the surface within the ==> 'deco' menu. 3 set/clear !b set , "types", {"all" | [, , "atoms"}, {"all" | ,} diff --git a/discus/prog/modify_mod.f90 b/discus/prog/modify_mod.f90 index 3b656305..98f8bd33 100644 --- a/discus/prog/modify_mod.f90 +++ b/discus/prog/modify_mod.f90 @@ -2218,6 +2218,9 @@ SUBROUTINE property_set (ianz, cpara, lpara, maxw, sel_field, & lentry1) sel_field (1) = bit_set (sel_field, 1, PROP_SURFACE_INT, & lentry2) + ELSEIF (str_comp (cpara (i) , 'ligand', 2, lpara(i) , 6) ) THEN + sel_field (0) = bit_set (sel_field, 0, PROP_LIGAND, lentry1) + sel_field (1) = bit_set (sel_field, 1, PROP_LIGAND, lentry2) ELSE ier_num = - 6 ier_typ = ER_COMM