Changeset 997 for trunk/readexp.tcl

Timestamp:

Sep 7, 2010 12:58:41 PM (10 years ago)

Author:

toby

Message:

fix awful bug introduced with prev. code rearangement that should not have been checked in; add ability to read archived files from command line; Add routines to read and write soft constrain records

File:

• trunk/readexp.tcl (modified) (1 diff)

trunk/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 $conslist]
+}
+
+proc SetSoftCons {factr conslist} {
+    set HST {}
+    # look for RSN record
+    set n 0
+    for {set i 0} {$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 == ""} {
+        # no RSN found need to add the soft constr. histogram
+        # increment number of histograms
+        set hst [string trim [string range [readexp { EXPR  NHST }] 0 4]]
+        incr hst
+        set HST $hst
+        if ![validint hst 5] {return 0}
+        setexp  { EXPR  NHST } $hst 1 5
+        # add to EXPR HTYPx rec, creating if needed 
+        set n [expr { 1+ (($HST - 1) / 12) }]
+        set key " EXPR  HTYP$n"
+        if {[array names ::exparray $key] == ""} {
+            makeexprec $key
+        }
+        setexp $key "RSN" [expr 3 + 5*(($HST-1) % 12)] 5
+        # create other HST  xx recs
+        if {$HST <=9} {
+            set key "HST  $HST"
+        } else {
+            set key "HST $HST"
+        }
+        makeexprec "$key  HNAM"
+        setexp "$key  HNAM" "Bond distance restraints" 3 24
+        makeexprec "$key FACTR"
+        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
+        }
+    }
+}
 #======================================================================
 # conversion routines