Changeset 999

Timestamp:

Sep 8, 2010 5:04:39 PM (10 years ago)

Author:

toby

Message:

Add Distance Rest to Constraints (sandbox)

Location:

branches/sandbox

Files:

• atomcons.tcl (modified) (4 diffs)
• distrest.tcl (added)
• readexp.tcl (modified) (3 diffs)

branches/sandbox/atomcons.tcl

@@ -11 +11 @@
     grid [NoteBook $expgui(consFrame).n -bd 2 -side bottom] -sticky news
     source [file join $expgui(scriptdir) profcons.tcl]
+    source [file join $expgui(scriptdir) distrest.tcl]
 }
 
@@ -20 +21 @@
     catch {$expgui(consFrame).n delete macro}
     catch {$expgui(consFrame).n delete profile}
+    catch {$expgui(consFrame).n delete distrest}
     set atom normal
     set mm disabled
@@ -31 +33 @@
     }
     set expcons(atommaster) [\
-            $expgui(consFrame).n insert end atomic -text Atomic \
+            $expgui(consFrame).n insert end atomic -text "Atom Constraints" \
             -state $atom \
             -createcmd "MakeAtomsConstraintsPane" \
@@ -42 +44 @@
     # profile constraints page
     set expcons(profilemaster) [\
-            $expgui(consFrame).n  insert end profile -text Profile \
+            $expgui(consFrame).n  insert end profile -text "Profile Constraints" \
             -createcmd "MakeProfileConstraintsPane" \
             -raisecmd "DisplayProfileConstraints"]    
+    set expcons(distmaster) [\
+            $expgui(consFrame).n insert end distrest -text "Distance Restraints" \
+            -state $atom \
+            -createcmd "" \
+            -raisecmd "DisplayDistanceRestraints"]
+ 
     set page [$expgui(consFrame).n raise]
     # open the atom constraints page if no page is open

branches/sandbox/readexp.tcl

@@ -2831 +2831 @@
 }
 
-proc GetSoftConst {} {
-    set HST {}
-    # look for RSN record
-    #set n 0
-    for {set i 0} {$i < $::expmap(nhst)} {incr i} {
-        set ihist [expr {$i + 1}]
-        if {[expr {$i % 12}] == 0} {
-            incr n
-            set line [readexp " EXPR  HTYP$n"]
-            if {$line == ""} {
-                set msg "No HTYP$n entry for Histogram $ihist. This is an invalid .EXP file"
-                tk_dialog .badexp "Error in readexp" $msg error 0 Exit 
-            }
-            set j 0
-        } else {
-            incr j
-        }
-        if {[string range $line [expr 2+5*$j] [expr 5*($j+1)]] == "RSN "} {
-            set HST $ihist
-        }
-    }
-    if {$HST == ""} {return "" ""}
-    if {$HST <=9} {
-        set key "HST  $HST"
-    } else {
-        set key "HST $HST"
-    }
-    set factr [string trim [string range [readexp "$key FACTR"] 0 14]]
-    set ncons [string trim [string range [readexp "$key NBNDS"] 0 4]]
-    set conslist {}
-    for {set i 1} {$i <= $ncons} {incr i} {
-        set fi [string toupper [format %.4x $i]]
-        lappend conslist [string trim [readexp "${key}BD$fi"]]  
-    }
-    return [list $factr $conslist]
-}
-
-proc SetSoftCons {factr conslist} {
+# read/edit soft (distance) restraint info
+#  parm:
+#    weight -- histogram weight (factr) * 
+#    restraintlist -- list of restraints *
+#  action: get (default) or set
+#  value: used only with set
+#  * =>  read+write supported 
+proc SoftConst {parm "action get" "value {}"} {
     set HST {}
     # look for RSN record
@@ -2889 +2859 @@
         }
     }
-    if {$HST == ""} {
+    if {$HST == ""} {return "1"}
+    if {$HST <=9} {
+        set key "HST  $HST"
+    } else {
+        set key "HST $HST"
+    }
+    if {$HST == "" && $action == "set"} {
         # no RSN found need to add the soft constr. histogram
         # increment number of histograms
@@ -2915 +2891 @@
         makeexprec "$key NBNDS"
     }
-    # update histogram 
-    if {$HST <=9} {
-        set key "HST  $HST"
-    } else {
-        set key "HST $HST"
-    }
-    # update FACTR
-    if ![validreal factr 15 6] {return 0}
-    setexp "$key FACTR" $factr 1 15
-    set num [llength $conslist]
-    if ![validint num 5] {return 0}
-    setexp "$key NBNDS" $num 1 5
-    # delete all old records
-    foreach i [array names ::exparray "${key}BD*"] {unset ::exparray($i)}
-    set i 0
-    foreach cons $conslist {
-        incr i
-        set fi [string toupper [format %.4x $i]]
-        makeexprec "${key}BD$fi"
-        set pos 1
-        foreach num $cons len {3 5 5 3 3 3 3 3 -6 -6} {
-            if {$len > 0} {
-                validint num $len
-                setexp "${key}BD$fi" $num $pos $len
-            } else {
-                set len [expr abs($len)]
-                validreal num $len 3
-                setexp "${key}BD$fi" $num $pos $len
-            }
-            incr pos $len
-        }
-    }
-}
+
+    switch -glob ${parm}-$action {
+        weight-get {
+            return [string trim [string range [readexp "$key FACTR"] 0 14]]
+        }
+        weight-set {
+            # update FACTR
+            if ![validreal value 15 6] {return 0}
+            setexp "$key FACTR" $value 1 15
+        }
+        restraintlist-get {
+            set ncons [string trim [string range [readexp "$key NBNDS"] 0 4]]
+            set conslist {}
+            for {set i 1} {$i <= $ncons} {incr i} {
+                set fi [string toupper [format %.4x $i]]
+                lappend conslist [string trim [readexp "${key}BD$fi"]]  
+            }
+            return [list $conslist]
+        }
+        restraintlist-set {
+            set num [llength $value]
+            if ![validint num 5] {return 0}
+            setexp "$key NBNDS" $num 1 5
+            # delete all old records
+            foreach i [array names ::exparray "${key}BD*"] {unset ::exparray($i)}
+            set i 0
+            foreach cons $value {
+                incr i
+                set fi [string toupper [format %.4x $i]]
+                makeexprec "${key}BD$fi"
+                set pos 1
+                foreach num $cons len {3 5 5 3 3 3 3 3 -6 -6} {
+                    if {$len > 0} {
+                        validint num $len
+                        setexp "${key}BD$fi" $num $pos $len
+                    } else {
+                        set len [expr abs($len)]
+                        validreal num $len 3
+                        setexp "${key}BD$fi" $num $pos $len
+                    }
+                    incr pos $len
+                }
+            }
+        }
+        default {
+            set msg "Unsupported phaseinfo access: parm=$parm action=$action"
+            tk_dialog .badexp "Error in readexp" $msg error 0 Exit 
+        }
+    return 1
+    }
+}
+
 #======================================================================
 # conversion routines