Changeset 227

Timestamp:

Dec 4, 2009 5:02:31 PM (13 years ago)

Author:

toby

Message:

# on 2000/07/03 21:50:35, toby did:
fix aniso atoms in exp2xtl

File:

• trunk/gsascmds.tcl (modified) (1 diff, 3 props)

trunk/gsascmds.tcl

@@ -402 +402 @@
         }
         
-        # are there anisotropic atoms?
-        set aniso 0
+        puts $fp "ATOMS"
+        puts $fp "NAME       X          Y          Z    UISO      OCCUP"
         foreach atom $expmap(atomlist_$phase) {
-            if {[atominfo $phase $atom temptype] == "A"} {set aniso 1}
-        }
-        puts $fp "ATOMS"
-        if $aniso {
-            puts $fp "NAME       X          Y          Z    OCCUP U11 U22 U33 U12 U13 U23"
-            foreach atom $expmap(atomlist_$phase) {
-                set label [atominfo $phase $atom label]
-                # remove () characters
-                if {[atominfo $phase $atom temptype] == "A"} {
-                    puts $fp "$label [atominfo $phase $atom x] \
-                            [atominfo $phase $atom y] [atominfo $phase $atom z] \
-                            [atominfo $phase $atom frac] \
-                            [atominfo $phase $atom U11] \
-                            [atominfo $phase $atom U22] \
-                            [atominfo $phase $atom U33] \
-                            [atominfo $phase $atom U12] \
-                            [atominfo $phase $atom U13] \
-                            [atominfo $phase $atom U23]"
-                } else {
-                    puts $fp "$label [atominfo $phase $atom x] \
-                            [atominfo $phase $atom y] [atominfo $phase $atom z] \
-                            [atominfo $phase $atom frac] \
-                            [atominfo $phase $atom Uiso] \
-                            [atominfo $phase $atom Uiso] \
-                            [atominfo $phase $atom Uiso] \
-                            0 0 0 "
-                }
-            }
-        } else {
-            puts $fp "NAME       X          Y          Z    UISO      OCCUP"
-            foreach atom $expmap(atomlist_$phase) {
-                set label [atominfo $phase $atom label]
-                # remove () characters
-                regsub -all "\[()\]" $label "" label
-                puts $fp "$label [atominfo $phase $atom x] \
+            set label [atominfo $phase $atom label]
+            # remove () characters
+            regsub -all "\[()\]" $label "" label
+            # are there anisotropic atoms?
+            if {[atominfo $phase $atom temptype] == "A"} {
+                set uiso [expr \
+                        ([atominfo $phase $atom U11] + \
+                        [atominfo $phase $atom U22] + \
+                        [atominfo $phase $atom U33]) / 3.]
+            } else {
+                set uiso [atominfo $phase $atom Uiso]
+            }
+            puts $fp "$label [atominfo $phase $atom x] \
                         [atominfo $phase $atom y] [atominfo $phase $atom z] \
-                        [atominfo $phase $atom Uiso]  [atominfo $phase $atom frac]"
-            }
+                        $uiso  [atominfo $phase $atom frac]"
         }
     } errmsg] {