Added 'ligand' option to 'prop' command

tproffen · Jun 19, 2018 · f37b596 · f37b596
1 parent 763c1b9
commit f37b596
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diff --git 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   <flag>, "types",  {"all" | <iscat> [, <iscat...]}
 !b set   <flag>, "atoms"}, {"all" | <start>,<end>}

diff --git 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