Changeset 1018 for branches/sandbox

Timestamp:

Oct 5, 2010 1:45:37 PM (10 years ago)

Author:

toby

Message:

Set DISAGL dist/angle options

File:

• branches/sandbox/readexp.tcl (modified) (4 diffs)

branches/sandbox/readexp.tcl

@@ -498 +498 @@
 }
 
+proc disagldat_get {phase} {
+    set key "  DSGL CDAT$phase"
+    if {[existsexp $key] == 0} {return "{none} {none}"}
+    set line [readexp $key]
+    set i1 2
+    # read atom-atom distance parameter
+    set dist {}
+    set item [string range $line $i1 $i1+3]
+    if {$item == "DMAX"} {
+        set val [string range $line $i1+4 $i1+11]
+        set dist [string trim $val]
+        incr i1 13
+    } else {
+        set dist "radii"
+        incr i1 5
+    }
+    # read atom-atom-atom angle parameter
+    set ang {}
+    set item [string range $line $i1 $i1+3]
+    if {$item == "DAGL"} {
+        set val [string range $line $i1+4 $i1+11]
+        set ang [string trim $val]
+        incr i1 13
+    } else {
+        set ang "radii"
+        incr i1 5
+    }
+    # note there are two more parameters, NOFO/FORA & ONCR/DFLT, but they are not being processed yet
+    return "$dist $ang"
+}
+
 # get phase information: phaseinfo phase parm action value
 #   phase: 1 to 9 (as defined)
@@ -520 +551 @@
 #     ODFcoefXXX -- the ODF coefficient for for ODF term XXX (*)
 #     ODFRefcoef -- refinement flag for ODF terms (*)
+#     DistCalc   -- returns "radii", "none" or a number (*)
+#                   none: no distance or angle computation for the phase
+#                   radii: computation will be done by sums of radii 
+#                          (see AtmTypInfo and DefAtmTypInfo)
+#                   other: a distance specifing the maximum distance
+#     AngCalc    -- returns "radii", "none" or a number (*)
+#                   none: no distance or angle computation for the phase
+#                   radii: computation will be done by sums of radii 
+#                          (see AtmTypInfo and DefAtmTypInfo)
+#                   other: a distance specifing the maximum distance
 #  action: get (default) or set
 #  value: used only with set
@@ -833 +874 @@
             }
         }
-
+        DistCalc-get {
+            set val [disagldat_get $phase]
+            return [lindex $val 0]
+        }
+        DistCalc-set {
+            set key "  DSGL CDAT$phase"
+            # for none delete the record & thats all folks
+            if {$value == "none"} {
+                catch {unset exparray($key)}
+                return
+            }               
+            if {[existsexp $key] == 0} {
+                makeexprec $key
+            }
+            set line [readexp $key]
+            if {[string trim $line] == ""} {
+                # blank set to defaults
+                set line [string replace $line 2 15 "DRAD ARAD NOFO"]
+            }
+            if {$value == "radii"} {
+                if {[string range $line 2 5] == "DMAX"} {
+                    set line [string replace $line 2 13 "DRAD"]
+                } else {
+                    set line [string replace $line 2 5 "DRAD"]
+                }
+            } else {
+                if ![validreal value 8 2] {return 0}
+                if {[string range $line 2 5] == "DMAX"} {
+                    set line [string replace $line 6 13 $value]
+                } else {
+                    set line [string replace $line 2 5 "DMAX"]
+                    set line [string replace $line 6 6 "$value "]
+                }
+            }
+            setexp $key $line 0 68
+        }
+        AngCalc-get {
+            set val [disagldat_get $phase]
+            return [lindex $val 1]
+        }
+        AngCalc-set {
+            set key "  DSGL CDAT$phase"
+            # for none delete the record & thats all folks
+            if {$value == "none"} {
+                catch {unset exparray($key)}
+                return
+            }               
+            if {[existsexp $key] == 0} {
+                makeexprec $key
+            }
+            set line [readexp $key]
+            if {[string trim $line] == ""} {
+                # blank set to defaults
+                set line [string replace $line 2 15 "DRAD ARAD NOFO"]
+            }
+            if {[string range $line 2 5] == "DMAX"} {
+                set i2 8
+            } else {
+                set i2 0
+            }
+            if {$value == "radii"} {
+                if {[string range $line $i2+7 $i2+10] == "DAGL"} {
+                    set line [string replace $line $i2+7 $i2+18 "ARAD"]
+                } else {
+                    set line [string replace $line $i2+7 $i2+10 "ARAD"]
+                }
+            } else {
+                if ![validreal value 8 2] {return 0}
+                if {[string range $line $i2+7 $i2+10] == "DAGL"} {
+                    set line [string replace $line $i2+11 $i2+18 $value]
+                } else {
+                    set line [string replace $line $i2+7 $i2+10 "DAGL"]
+                    set line [string replace $line $i2+11 $i2+11 "$value "]
+                }
+            }
+            setexp $key $line 0 68
+        }
         default {
             set msg "Unsupported phaseinfo access: parm=$parm action=$action"
@@ -841 +958 @@
     return 1
 }
+