Differences

This shows you the differences between two versions of the page.

--- get_distance [2009/11/18 16:02] – created dch3sl
+++ get_distance [2024/01/23 08:03] (current) – external edit 127.0.0.1
@@ Line 1: / Line 1: @@
+====== Get_Distance Get_Angle======
+Description: Get the distance or angle between two sites and report it in the .inp file
+Conributed by: John Evans
+<code topas>
+macro Get_Distance(sites, c, d_calc)
+{
+   #m_ifarg c ""
+      #m_unique_not_refine c
+   #m_endif
+	sites_distance c
+		load site_to_restrain { sites }
+	prm = c; : d_calc
+}</code>
+<code topas>
+macro Get_Angle(sites, c, ang_calc)
+      {
+         #m_ifarg c ""
+            #m_unique_not_refine c
+         #m_endif
+         sites_geometry c
+            load site_to_restrain { sites }
+         prm = Sites_Geometry_Angle(c); : ang_calc
+      }
+</code>
+Typical useage would be:
+<code topas>
+Get_Distance(Mo1 0 0 0 0 Mo2 0 0 0 0, mo1mo2, 4.03803`)
+Get_Angle(O2 10 -1 -1 0 Sn1 0 0 0 0 O2 9 -1 0 1, ang1, 110.02336`)
+</code>
+These distance/angles could then be used in other equations or written out after each refinement.
+You may need to include the whole atom name if your distance is not between the sites in the asymmetric unit.  This has the form "Si 0 1 1 0" where the first digit is the symmetry operator used to generate that site (0 is always the x,y,z which is the site you list).  The other numbers tell you which cell the atom is relative to the origin cell (0 0 0).  You can usually find this information from append_bond_lengths listing.
+More fundamental language for distances and angles is:
+<code topas>sites_geometry s1
+ load site_to_restrain { O5 0 0 0 0 O5 5 -1 1 0 }
+prm diag_short = Sites_Geometry_Distance(s1); :  5.07701`_0.00402
+sites_geometry s2
+ load site_to_restrain { Si2 0 0 0 0  O3 0 0 0 0 Si1 0 0 0 0 }
+prm Si1_O3_Si2 = Sites_Geometry_Angle(s2); :  137.38670`_0.14381
+</code>
+====== Get_Distance ====== Topas v5 reporting bug
+Contributed by: Lucy Saunders
+The Get_distance does not update in the inp file but does refine. To access refined Get_Distance, output to a .out file.
+out "temp_res.out" append
+Out(c, " %11.5f"," %11.5f"\n")