Changeset 1109 for branches/sandbox/expgui

Timestamp:

Jan 18, 2011 4:19:26 PM (10 years ago)

Author:

toby

Message:

recent changes: fix coordinates, rb start

File:

• branches/sandbox/expgui (modified) (5 diffs)

branches/sandbox/expgui

@@ -1248 +1248 @@
             } else {
                 append refflag " [mmatominfo $phase $atom ${type}damp] "
-            }   
+            }
         }
         set line [format \
@@ -1263 +1263 @@
                 [mmatominfo $phase $atom z] \
                 [mmatominfo $phase $atom frac] \
-                [mmatominfo $phase $atom Uiso] 
+                [mmatominfo $phase $atom Uiso]
         ]
     } elseif {[atominfo $phase $atom temptype] == "A"} {
@@ -1277 +1277 @@
         set maxline A
         # aniso
-        set line [format "%3d %-6s %-6s %8s %10.6f%10.6f%10.6f%4d%9.4f" \
+        set fmt "%3d %-6s %-6s %8s %s%s%s%4d%9.4f"
+        set line [format $fmt \
                 $atom \
                 [atominfo $phase $atom label] \
                 [atominfo $phase $atom type] \
                 $refflag \
-                [atominfo $phase $atom x] \
-                [atominfo $phase $atom y] \
-                [atominfo $phase $atom z] \
+                [ShowFixAtom $phase $atom x] \
+                [ShowFixAtom $phase $atom y] \
+                [ShowFixAtom $phase $atom z] \
                 [atominfo $phase $atom mult] \
-                [atominfo $phase $atom frac] 
+                [atominfo $phase $atom frac]
         ]
         append line [format "  %9.5f%9.5f%9.5f%9.5f%9.5f%9.5f" \
@@ -1294 +1295 @@
                 [atominfo $phase $atom U12] \
                 [atominfo $phase $atom U23] \
-                [atominfo $phase $atom U13] 
+                [atominfo $phase $atom U13]
         ]
     } else {
@@ -1302 +1303 @@
             } else {
                 append refflag " [atominfo $phase $atom ${type}damp] "
-            }   
-        }
-        set line [format \
-                "%3d %-6s %-6s %8s %10.6f%10.6f%10.6f%4d%9.4f  %9.5f" \
+            }
+        }
+        #set fmt "%3d %-6s %-6s %8s %10.6f%10.6f%10.6f%4d%9.4f  %9.5f"
+        set fmt "%3d %-6s %-6s %8s %s%s%s%4d%9.4f  %9.5f"
+        set line [format $fmt \
                 $atom \
                 [atominfo $phase $atom label] \
                 [atominfo $phase $atom type] \
                 $refflag \
-                [atominfo $phase $atom x] \
-                [atominfo $phase $atom y] \
-                [atominfo $phase $atom z] \
+                [ShowFixAtom $phase $atom x] \
+                [ShowFixAtom $phase $atom y] \
+                [ShowFixAtom $phase $atom z] \
                 [atominfo $phase $atom mult] \
                 [atominfo $phase $atom frac] \
-                [atominfo $phase $atom Uiso] 
+                [atominfo $phase $atom Uiso]
         ]
     }
     return $line
+}
+
+# format a coordinate from a non-mm phase as 10 chars; mark fixed coordinates differently
+proc ShowFixAtom {phase atom var} {
+  # is this fixed?
+  set param [string toupper $var]
+  if {[array name ::fix_param "$phase,$atom,$param"] != ""} {
+    return [format "%9.5fF" [atominfo $phase $atom $var]]
+  } else {
+    return [format "%10.6f" [atominfo $phase $atom $var]]
+  }
 }