echoproc

src/ordali_affiche.tcl

@@ -8361,9 +8361,6 @@ proc AfficheFrameSequences {} {
 	-width 17 \
 	-relief sunken \
 	-bd 1
-    grid $w.lessequences.fpos \
-	-row 3 -column 1 \
-	-sticky w
     label $w.lessequences.fpos.tposg \
 	-text "gen " \
 	-relief flat \
@@ -8403,17 +8400,17 @@ proc AfficheFrameSequences {} {
     # then gridify all that !
     grid $w.lessequences.textnomseq \
 	-row 0 -column 0 \
-	-sticky news
-    grid $w.lessequences.scrolly \
-	-row 0 -column 3 \
 	-sticky ns
     grid $w.lessequences.textsequence \
 	-row 0 -column 1 \
 	-columnspan 2 \
 	-sticky news
+    grid $w.lessequences.scrolly \
+	-row 0 -column 3 \
+	-sticky ns
     grid $w.lessequences.srcnom \
 	-row 1 -column 0 \
-	-sticky w
+	-sticky ew -padx 5
     grid $w.lessequences.regle \
 	-row 1 -column 1 \
 	-columnspan 2 \
@@ -8421,6 +8418,9 @@ proc AfficheFrameSequences {} {
     # ATTENTION
     # on laisse la row 2 vide pour y mettre 
     # le profil de conservation si besoin !
+    grid $w.lessequences.fpos \
+	-row 3 -column 1 \
+	-sticky w
     grid $w.lessequences.scrollxseq \
 	-row 3 -column 2 \
 	-sticky ew
@@ -9831,3 +9831,5 @@ proc d2f {} {
  }
  proc gcd {u v} {expr {$u? [gcd [expr $v%$u] $u]: $v}}
 
+
+

src/ordali_data.tcl

@@ -1740,7 +1740,7 @@ proc InitChemicals {} {
 	set Chm(${na},vdw) $r
     }
 
-    SampleVdW
+    #SampleVdW
     InitResidueTypes
 
     return

src/ordali_graphic3d.tcl

@@ -779,6 +779,8 @@ proc FillTheBox {aT i j k an} {
 
 
 proc Atomes2Grille {bbox Lc Lx Lan} {
+    SampleVdW
+    
     set Step [set ::Defauts(Sampling)]
     set Offset [expr {$::SpS(Offset)+1}]
 
@@ -900,17 +902,17 @@ proc Atomes2Grille {bbox Lc Lx Lan} {
 
 
 proc SampleVdW {} {
-    global Chm SpS
-
+    global Chm SpS Defauts
+    
     set Offset 0
-    set cof [set ::Defauts(Sampling)]
+    set cof [set Defauts(Sampling)]
     foreach e [array names Chm *,vdw] {
 	if {[set Chm($e)] == 0} {continue}
 	lassign [split $e ,] n tmp
 	set r [expr {int([set Chm($e)]*$cof+0.5)}]
-	for {set i [expr {-1*$r}]} {$i <= $r} {incr i} {
-	    for {set j [expr {-1*$r}]} {$j <= $r} {incr j} {
-		for {set k [expr {-1*$r}]} {$k <= $r} {incr k} {
+	for {set i -$r} {$i <= $r} {incr i} {
+	    for {set j -$r} {$j <= $r} {incr j} {
+		for {set k -$r} {$k <= $r} {incr k} {
 		    if {($i*$i+$j*$j+$k*$k) <= $r*$r} {
 			lappend SpS($n) [list $i $j $k]
 			if {$i > $Offset} {set Offset $i}

src/ordali_outils.tcl

@@ -1086,7 +1086,7 @@ proc InterpreteLaLigneDeCommande {Ligne} {
 		LesDefauts DownloadPDB $what
 	    }
 	    "-echoproc" {
-		echoProc
+		echoProc $v
 	    }
 	    "-balibase" {
 		LesDefauts Balibase $v
@@ -4719,12 +4719,12 @@ proc tchar {} {
 }
 
 
-proc echoProc {} {
+proc echoProc {{type enter}} {
     set Lprocs [info procs]
     set i [lsearch $Lprocs LogProc]
     set Lprocs [lreplace $Lprocs $i $i]
     foreach name [info procs] {
-        trace add execution "::$name" enter LogProc
+        trace add execution "::$name" $type LogProc
     }
 
     return