| 1 | |
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| 2 | |
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| 3 | |
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| 4 | # code for distance restraints (soft constraints) |
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| 5 | proc DisplayDistanceRestraints {} { |
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| 6 | global expcons |
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| 7 | eval destroy [winfo children $expcons(distmaster)] |
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| 8 | |
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| 9 | set leftfr $expcons(distmaster).f1 |
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| 10 | |
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| 11 | |
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| 12 | |
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| 13 | grid [frame $leftfr -bd 2 -relief groove] -column 0 -row 0 \ |
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| 14 | -sticky nsew |
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| 15 | grid [frame $expcons(distmaster).f2 -bd 2 -relief groove] -column 1 -row 0 \ |
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| 16 | -sticky nsew |
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| 17 | grid rowconfigure $expcons(distmaster) 0 -weight 1 |
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| 18 | grid columnconfigure $expcons(distmaster) 1 -weight 1 |
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| 19 | |
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| 20 | |
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| 21 | # Pick Phase to be Evaluated ********************************************** |
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| 22 | label $leftfr.phlabel -text Phase |
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| 23 | set ::sr_phaselist $::expmap(phaselist) |
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| 24 | eval tk_optionMenu $leftfr.phase sr_entryvar(softphase) $::sr_phaselist |
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| 25 | grid $leftfr.phlabel -column 0 -row 0 |
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| 26 | grid $leftfr.phase -column 1 -row 0 |
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| 27 | #************************************************************************** |
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| 28 | |
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| 29 | grid [label $leftfr.lweight -text "Restraint Weight"] -column 0 -row 2 -sticky sw |
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| 30 | grid [entry $leftfr.weight -width 8 -textvariable entryvar(distrestweight)] -column 1 -row 2 -sticky sw |
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| 31 | set ::entrycmd(distrestweight) "SoftConst weight" |
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| 32 | set ::entrycmd(trace) 0 |
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| 33 | set ::entryvar(distrestweight) [SoftConst weight] |
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| 34 | set ::entrycmd(trace) 1 |
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| 35 | grid [button $leftfr.edit -text "Edit Distance Restraints" -command SR_TEST] -column 0 -row 3 \ |
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| 36 | -sticky sw -columnspan 2 |
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| 37 | } |
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| 38 | |
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| 39 | |
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| 40 | |
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| 41 | #package require Tk |
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| 42 | #source c:/gsas/expgui/readexp.tcl |
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| 43 | #source c:/gsas/expgui/gsascmds.tcl |
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| 44 | |
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| 45 | #********************************************************************************************* |
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| 46 | #Read Disangle File and Create Bond List (sr_all_bonds)************************************************************************** |
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| 47 | #********************************************************************************************* |
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| 48 | proc SR_Read_Distances {filename} { |
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| 49 | catch {unset ::sr_bond_distance} |
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| 50 | catch {unset ::sr_lookuplist1} |
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| 51 | catch {unset ::sr_lookuplist2} |
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| 52 | set ::sr_all_bonds "" |
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| 53 | if {[file exists $filename]} { |
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| 54 | puts "$filename from [pwd] is opened" |
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| 55 | set fh [open $filename r] |
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| 56 | # puts $fh |
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| 57 | } else { |
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| 58 | puts "$filename not found in directory [pwd]" |
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| 59 | } |
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| 60 | set ::sr_bond_totals -1 |
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| 61 | while {[gets $fh line] >= 0} { |
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| 62 | if {[lindex $line 2] == 0} { |
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| 63 | incr ::sr_bond_totals |
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| 64 | set ::sr_bond_distance($::sr_bond_totals) $line |
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| 65 | #puts "$::sr_bond_distance($::sr_bond_totals)" |
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| 66 | } |
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| 67 | } |
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| 68 | set natoms [phaseinfo 1 natoms] |
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| 69 | #puts "there are $natoms atoms in the file" |
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| 70 | #puts "$::sr_bond_totals bond distances have been read from the file" |
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| 71 | close $fh |
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| 72 | |
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| 73 | #create initial parameter for implimentation of soft restraints |
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| 74 | catch (unset initsoftpar) |
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| 75 | set x 0 |
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| 76 | |
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| 77 | #set ::sr_all_bonds "" |
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| 78 | while {$x < $::sr_bond_totals} { |
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| 79 | |
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| 80 | #phase number (0) |
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| 81 | set initsoftpar($x) [lindex $::sr_bond_distance($x) 1] |
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| 82 | |
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| 83 | #atom number 1 (1) |
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| 84 | lappend initsoftpar($x) [lindex $::sr_bond_distance($x) 5] |
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| 85 | |
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| 86 | #atom number 2 (2) |
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| 87 | lappend initsoftpar($x) [lindex $::sr_bond_distance($x) 6] |
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| 88 | |
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| 89 | #extract symmetry information (3, 4) |
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| 90 | set temp [lindex $::sr_bond_distance($x) 7] |
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| 91 | lappend initsoftpar($x) [expr abs($temp) % 100 * abs($temp) / $temp] |
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| 92 | lappend initsoftpar($x) [expr abs($temp)/100] |
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| 93 | |
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| 94 | #extract unit cell translations (5, 6, 7) |
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| 95 | lappend initsoftpar($x) [expr [string index [lindex $::sr_bond_distance($x) 8] 0] - 5] |
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| 96 | lappend initsoftpar($x) [expr [string index [lindex $::sr_bond_distance($x) 8] 1] - 5] |
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| 97 | lappend initsoftpar($x) [expr [string index [lindex $::sr_bond_distance($x) 8] 2] - 5] |
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| 98 | |
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| 99 | #create bond ID code |
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| 100 | set t2 [string map {" " ""} [set t1 $initsoftpar($x)]] |
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| 101 | set ::sr_restraintdist($t2) "" |
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| 102 | set ::sr_restraintesd($t2) "" |
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| 103 | |
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| 104 | #extract bond distance |
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| 105 | lappend initsoftpar($x) [lindex $::sr_bond_distance($x) 3] |
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| 106 | |
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| 107 | #extract atom type and labels |
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| 108 | set num1 [lindex $::sr_bond_distance($x) 5] |
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| 109 | set num2 [lindex $::sr_bond_distance($x) 6] |
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| 110 | set type1 [atominfo 1 [lindex $::sr_bond_distance($x) 5] type] |
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| 111 | set type1 [lindex [split $type1 {+-}] 0] |
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| 112 | set type2 [atominfo 1 [lindex $::sr_bond_distance($x) 6] type] |
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| 113 | set type2 [lindex [split $type2 {+-}] 0] |
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| 114 | lappend initsoftpar($x) $type1 |
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| 115 | lappend initsoftpar($x) $type2 |
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| 116 | |
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| 117 | lappend initsoftpar($x) [atominfo 1 [lindex $::sr_bond_distance($x) 5] label] |
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| 118 | lappend initsoftpar($x) [atominfo 1 [lindex $::sr_bond_distance($x) 6] label] |
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| 119 | |
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| 120 | #puts "$initsoftpar($x)" |
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| 121 | #set atom types into array |
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| 122 | lappend ::sr_lookuplist1($type1) $x |
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| 123 | lappend ::sr_lookuplist2($type2) $x |
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| 124 | |
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| 125 | #add bond code to list element |
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| 126 | lappend initsoftpar($x) $t2 |
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| 127 | |
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| 128 | #create master list of bonds |
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| 129 | lappend ::sr_all_bonds $initsoftpar($x) |
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| 130 | |
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| 131 | incr x |
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| 132 | } |
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| 133 | } |
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| 134 | |
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| 135 | #****************************************************************************************** |
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| 136 | #Make Scroll Table Procedure with Scrollbar to left **************************************** |
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| 137 | #****************************************************************************************** |
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| 138 | # creates a table that is scrollable in both x and y, use ResizeScrollTable |
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| 139 | # to set sizes after gridding the boxes |
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| 140 | proc SR_Make_Scroll_Table {box} { |
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| 141 | grid [label $box.0] -column 0 -row 0 |
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| 142 | grid [set tbox [canvas $box.top \ |
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| 143 | -scrollregion {0 0 10 10} \ |
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| 144 | -xscrollcommand "sync2boxesX $box.top $box.can $box.scroll" \ |
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| 145 | -width 10 -height 10]] \ |
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| 146 | -sticky sew -row 0 -column 1 |
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| 147 | grid [set sbox [canvas $box.side \ |
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| 148 | -scrollregion {0 0 10 10} \ |
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| 149 | -yscrollcommand "sync2boxesY $box.side $box.can $box.yscroll" \ |
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| 150 | -width 10 -height 10]] \ |
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| 151 | -sticky nes -row 1 -column 0 |
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| 152 | grid [set bbox [canvas $box.can \ |
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| 153 | -scrollregion {0 0 10 10} \ |
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| 154 | -yscrollcommand "sync2boxesY $box.can $box.side $box.yscroll" \ |
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| 155 | -xscrollcommand "sync2boxesX $box.can $box.top $box.scroll" \ |
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| 156 | -width 200 -height 200 -bg lightgrey]] \ |
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| 157 | -sticky news -row 1 -column 1 |
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| 158 | grid [set sxbox [scrollbar $box.scroll -orient horizontal \ |
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| 159 | -command "move2boxesX \" $box.can $box.top \" "]] \ |
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| 160 | -sticky ew -row 2 -column 1 |
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| 161 | grid [set sybox [scrollbar $box.yscroll \ |
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| 162 | -command "move2boxesY \" $box.can $box.side \" "]] \ |
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| 163 | -sticky ns -row 1 -column 0 |
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| 164 | frame $tbox.f -bd 0 |
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| 165 | $tbox create window 0 0 -anchor nw -window $tbox.f |
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| 166 | frame $bbox.f -bd 2 |
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| 167 | $bbox create window 0 0 -anchor nw -window $bbox.f |
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| 168 | frame $sbox.f -bd 2 -relief raised |
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| 169 | $sbox create window 0 0 -anchor nw -window $sbox.f |
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| 170 | grid columnconfig $box 1 -weight 1 |
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| 171 | grid rowconfig $box 1 -weight 1 |
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| 172 | return [list $tbox.f $bbox.f $sbox.f $box.0] |
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| 173 | } |
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| 174 | |
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| 175 | #************************************************************************************** |
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| 176 | #SR_Resize_Scroll_Table Procedure ********************************************************* |
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| 177 | #************************************************************************************** |
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| 178 | proc SR_Resize_Scroll_Table {box} { |
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| 179 | update idletasks |
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| 180 | for {set i 0} {$i < [lindex [grid size $box.can.f] 0]} {incr i} { |
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| 181 | set x1 [lindex [grid bbox $box.can.f $i 0] 2] |
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| 182 | set x2 [lindex [grid bbox $box.top.f $i 0] 2] |
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| 183 | if {$x2 > $x1} {set x1 $x2} |
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| 184 | grid columnconfigure $box.top.f $i -minsize $x1 |
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| 185 | grid columnconfigure $box.can.f $i -minsize $x1 |
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| 186 | } |
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| 187 | for {set i 0} {$i < [lindex [grid size $box.can.f] 1]} {incr i} { |
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| 188 | set x1 [lindex [grid bbox $box.can.f 0 $i] 3] |
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| 189 | set x2 [lindex [grid bbox $box.side.f 0 $i] 3] |
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| 190 | if {$x2 > $x1} {set x1 $x2} |
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| 191 | grid rowconfigure $box.can.f $i -minsize $x1 |
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| 192 | grid rowconfigure $box.side.f $i -minsize $x1 |
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| 193 | } |
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| 194 | update idletasks |
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| 195 | set sizes [grid bbox $box.can.f] |
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| 196 | $box.can config -scrollregion $sizes |
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| 197 | $box.side config -scrollregion $sizes |
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| 198 | $box.top config -scrollregion $sizes |
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| 199 | $box.top config -height [lindex [grid bbox $box.top.f] 3] |
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| 200 | $box.side config -width [lindex [grid bbox $box.side.f] 2] |
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| 201 | } |
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| 202 | |
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| 203 | #************************************************************************************** |
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| 204 | # Procedure to sort soft restraints --------------------------------------------- |
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| 205 | #************************************************************************************** |
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| 206 | proc SR_Sort {whichbutton main} { |
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| 207 | # reset all button labels |
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| 208 | $::sr_top.alabel1 config -text "Atom 1" |
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| 209 | $::sr_top.alabel2 config -text "Atom 2" |
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| 210 | $::sr_top.dlabel1 config -text "Distance" |
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| 211 | |
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| 212 | if {$whichbutton == "atom1"} { |
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| 213 | if {$::sr_atom1_button == 1} { |
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| 214 | set ::sr_prsort [lsort -integer -decreasing -index 1 $::sr_all_bonds] |
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| 215 | $::sr_top.alabel1 config -text "Atom 1 \u2193" |
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| 216 | } else { |
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| 217 | set ::sr_prsort [lsort -integer -increasing -index 1 $::sr_all_bonds] |
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| 218 | $::sr_top.alabel1 config -text "Atom 1 \u2191" |
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| 219 | } |
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| 220 | set x [expr $::sr_atom1_button * -1] |
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| 221 | set ::sr_atom1_button $x |
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| 222 | #puts $::sr_atom1_button |
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| 223 | } elseif {$whichbutton == "atom2"} { |
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| 224 | if {$::sr_atom2_button == 1} { |
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| 225 | set ::sr_prsort [lsort -integer -decreasing -index 2 $::sr_all_bonds] |
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| 226 | $::sr_top.alabel2 config -text "Atom 2 \u2193" |
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| 227 | } else { |
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| 228 | set ::sr_prsort [lsort -integer -increasing -index 2 $::sr_all_bonds] |
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| 229 | $::sr_top.alabel2 config -text "Atom 2 \u2191" |
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| 230 | } |
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| 231 | set x [expr $::sr_atom2_button * -1] |
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| 232 | set ::sr_atom2_button $x |
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| 233 | } else { |
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| 234 | if {$::sr_distance_button == 1} { |
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| 235 | puts "distance" |
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| 236 | set ::sr_prsort [lsort -increasing -index 8 $::sr_all_bonds] |
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| 237 | $::sr_top.dlabel1 config -text "Distance \u2193" |
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| 238 | } else { |
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| 239 | set ::sr_prsort [lsort -decreasing -index 8 $::sr_all_bonds] |
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| 240 | $::sr_top.dlabel1 config -text "Distance \u2191" |
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| 241 | } |
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| 242 | set x [expr $::sr_distance_button * -1] |
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| 243 | set ::sr_distance_button $x |
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| 244 | } |
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| 245 | SR_Fill_Display $main |
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| 246 | |
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| 247 | } |
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| 248 | #********************************************************************************* |
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| 249 | #Procedure to set up soft display ************************************************ |
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| 250 | #********************************************************************************* |
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| 251 | |
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| 252 | proc SR_Display {args} { |
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| 253 | #global rprint |
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| 254 | destroy .mainrestraintbox.sr_rvaluebox |
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| 255 | set ::sr_rb .mainrestraintbox.sr_rvaluebox |
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| 256 | frame $::sr_rb |
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| 257 | pack $::sr_rb -side top -fill both -expand 1 |
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| 258 | |
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| 259 | foreach {::sr_top main side lbl} [MakeScrollTable $::sr_rb] {} |
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| 260 | set ::contraintmainbox $main |
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| 261 | |
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| 262 | button $::sr_top.alabel1 -text "Atom 1 " -command "SR_Sort atom1 $main" |
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| 263 | button $::sr_top.alabel2 -text "Atom 2 " -command "SR_Sort atom2 $main" |
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| 264 | button $::sr_top.dlabel1 -text "Distance " -command "SR_Sort distance $main" |
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| 265 | |
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| 266 | grid $::sr_top.alabel1 -column 1 -row 2 |
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| 267 | grid $::sr_top.alabel2 -column 2 -row 2 |
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| 268 | grid $::sr_top.dlabel1 -column 3 -row 2 |
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| 269 | |
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| 270 | label $::sr_top.rlabel1 -text "Restraint" |
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| 271 | label $::sr_top.rlabel2 -text "esd" |
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| 272 | button $::sr_top.rcon1 -text "Check All" -width 10 -command { |
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| 273 | set ::sr_checkall 1 |
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| 274 | SR_Set_All_Check_Buttons |
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| 275 | grid forget $::sr_top.rcon1 |
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| 276 | grid $::sr_top.rcon2 -column 6 -row 2 -padx 5 |
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| 277 | } |
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| 278 | |
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| 279 | button $::sr_top.rcon2 -text "Clear All" -width 10 -command { |
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| 280 | set ::sr_checkall 0 |
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| 281 | SR_Set_All_Check_Buttons |
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| 282 | grid forget $::sr_top.rcon2 |
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| 283 | grid $::sr_top.rcon1 -column 6 -row 2 -padx 5 |
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| 284 | } |
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| 285 | |
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| 286 | grid $::sr_top.rlabel1 -column 4 -row 2 -padx 20 |
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| 287 | grid $::sr_top.rlabel2 -column 5 -row 2 -padx 20 |
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| 288 | grid $::sr_top.rcon1 -column 6 -row 2 -padx 5 |
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| 289 | |
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| 290 | SR_Sort atom1 $main |
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| 291 | SR_Fill_Display $main |
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| 292 | } |
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| 293 | |
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| 294 | #***************************************************************************************** |
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| 295 | #Procedure to fill in sorted Restraint and esd data ************************************** |
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| 296 | #***************************************************************************************** |
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| 297 | proc SR_Fill_Display {main args} { |
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| 298 | eval destroy [winfo children $main] |
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| 299 | set choice $::sr_entryvar(choicenum) |
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| 300 | set atomreq1 $::sr_entryvar(softatom1) |
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| 301 | set atomreq2 $::sr_entryvar(softatom2) |
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| 302 | set phasereq $::sr_entryvar(softphase) |
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| 303 | |
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| 304 | set len [llength $::sr_prsort] |
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| 305 | set rownum 0 |
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| 306 | for {set i 0} {$i <= $len} {incr i} { |
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| 307 | set rprint [lindex $::sr_prsort $i] |
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| 308 | set atomid1 [lindex $rprint 9] |
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| 309 | set atomid2 [lindex $rprint 10] |
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| 310 | if {$::sr_entryvar(softphase) == [lindex $rprint 0]} { |
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| 311 | if {[string trim $::sr_dminvalue] == ""} {set Dmin 0} else {set Dmin $::sr_dminvalue} |
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| 312 | if {[string trim $::sr_dmaxvalue] == ""} {set Dmax 1000} else {set Dmax $::sr_dmaxvalue} |
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| 313 | if {[lindex $rprint 8] >= $Dmin && [lindex $rprint 8] <= $Dmax} { |
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| 314 | if {$atomreq1 == "" || $atomreq1 == "all" || $atomreq1 == $atomid1} { |
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| 315 | if {$atomreq2 == "" || $atomreq2 == "all" || $atomreq2 == $atomid2} { |
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| 316 | if {$choice == 0 || ($choice == 1 && [string trim $::sr_restraintdist([lindex $rprint 13])] != "") \ |
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| 317 | || ($choice == 2 && [string trim $::sr_restraintdist([lindex $rprint 13])] == "") } { |
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| 318 | label $main.ratom1$i -text [lindex $rprint 11] -justify center -anchor center |
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| 319 | label $main.ratom2$i -text [lindex $rprint 12] -justify center -anchor center |
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| 320 | label $main.rdistance$i -text [lindex $rprint 8] -justify center -anchor center |
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| 321 | entry $main.restraint$i -width 8 -textvariable ::sr_restraintdist([lindex $rprint 13]) -takefocus 1 |
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| 322 | bind $main.restraint$i <KeyRelease> {SR_Validate_Soft %W distance} |
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| 323 | entry $main.restesd$i -width 8 -textvariable ::sr_restraintesd([lindex $rprint 13]) -takefocus 1 |
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| 324 | bind $main.restesd$i <KeyRelease> {SR_Validate_Soft %W esd} |
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| 325 | checkbutton $main.sr_crestraint$i -variable ::sr_crestraint([lindex $rprint 13]) |
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| 326 | incr rownum |
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| 327 | grid $main.ratom1$i -column 1 -row $rownum |
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| 328 | grid $main.ratom2$i -column 2 -row $rownum |
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| 329 | grid $main.rdistance$i -column 3 -row $rownum |
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| 330 | grid $main.restraint$i -column 4 -row $rownum |
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| 331 | grid $main.restesd$i -column 5 -row $rownum |
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| 332 | grid $main.sr_crestraint$i -column 6 -row $rownum |
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| 333 | $main.ratom1$i conf -width 8 |
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| 334 | $main.ratom2$i conf -width 8 |
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| 335 | $main.rdistance$i conf -width 8 |
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| 336 | bind $main.restraint$i <ButtonPress> {SR_Set_Rval %W} |
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| 337 | } |
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| 338 | } |
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| 339 | } |
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| 340 | } |
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| 341 | } |
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| 342 | } |
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| 343 | |
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| 344 | bind $::sr_rb <Configure> {ResizeScrollTable $::sr_rb} |
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| 345 | } |
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| 346 | #**************************************************************************** |
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| 347 | #Procedure for updating sr_rvalue and sr_resd Boxes ******************************* |
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| 348 | #**************************************************************************** |
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| 349 | proc SR_Set_Rval {window} { |
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| 350 | set ::sr_rvalue [$window get] |
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| 351 | set ::sr_resd [[regsub ".f.restraint" $window ".f.restesd"] get] |
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| 352 | } |
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| 353 | |
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| 354 | #**************************************************************************** |
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| 355 | #Error Checking Procedures for Entry Boxes ********************************** |
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| 356 | #**************************************************************************** |
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| 357 | |
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| 358 | proc SR_Validate_Num {val1} { |
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| 359 | # is it a valid number? |
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| 360 | if {[string trim $val1] != ""} { |
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| 361 | expr $val1 |
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| 362 | if {$val1 < 0} {error} |
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| 363 | } |
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| 364 | } |
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| 365 | |
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| 366 | proc SR_Validate_Soft {win type} { |
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| 367 | set val [$win get] |
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| 368 | if {[catch { |
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| 369 | SR_Validate_Num $val |
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| 370 | }]} { |
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| 371 | # error on validation |
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| 372 | $win config -fg red |
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| 373 | $::srcb3.rbutton3 config -bg red -text "Invalid Restraints" |
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| 374 | set ::sr_error 1 |
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| 375 | } else { |
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| 376 | # valid value |
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| 377 | $win config -fg black |
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| 378 | $::srcb3.rbutton3 config -bg green -text "Save Restraints to EXP File" |
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| 379 | set ::sr_error 0 |
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| 380 | } |
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| 381 | } |
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| 382 | |
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| 383 | #************************************************************************************** |
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| 384 | #Procedure to load current restraints, flag presetraints and build restraint only list |
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| 385 | #************************************************************************************** |
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| 386 | proc SR_Load_Restraints {args} { |
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| 387 | set temp_res [SoftConst restraintlist] |
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| 388 | set lenr [llength $temp_res] |
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| 389 | set ::sr_restraints_only "" |
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| 390 | |
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| 391 | #for {set i 0} {$i < $lenr} {incr i} { |
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| 392 | # set temp_res1 [lindex $temp_res $i] |
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| 393 | #} |
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| 394 | foreach temp_res1 $temp_res { |
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| 395 | set t1 "[lindex $temp_res1 0] [lindex $temp_res1 1] [lindex $temp_res1 2] \ |
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| 396 | [lindex $temp_res1 3] [lindex $temp_res1 4] [lindex $temp_res1 5] \ |
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| 397 | [lindex $temp_res1 6] [lindex $temp_res1 7]" |
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| 398 | set t2 [string map {" " ""} $t1] |
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| 399 | set ::sr_restraintdist($t2) [lindex $temp_res1 8] |
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| 400 | set ::sr_restraintesd($t2) [lindex $temp_res1 9] |
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| 401 | } |
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| 402 | |
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| 403 | #set ::sr_restraints_only "" |
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| 404 | |
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| 405 | for {set j 0} {$j < $::sr_bond_totals} {incr j} { |
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| 406 | set temp_dist [lindex $::sr_all_bonds $j] |
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| 407 | if {$::sr_restraintdist([lindex $temp_dist 13]) != ""} { |
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| 408 | lappend ::sr_restraints_only $temp_dist |
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| 409 | } |
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| 410 | } |
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| 411 | } |
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| 412 | |
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| 413 | |
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| 414 | #************************************************************************* |
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| 415 | #write soft restraints to file ******************************************* |
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| 416 | #************************************************************************* |
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| 417 | proc SR_Write_Restraints { } { |
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| 418 | if {$::sr_error == 0} { |
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| 419 | # set ::sr_write "" |
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| 420 | set len [llength $::sr_all_bonds] |
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| 421 | for {set i 0} {$i <= [expr $len-1]} {incr i} { |
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| 422 | set temp [lindex $::sr_all_bonds $i] |
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| 423 | if {[string trim $::sr_restraintdist([lindex $temp 13])] != ""} { |
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| 424 | set softrest "[lindex $temp 0] [lindex $temp 1] \ |
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| 425 | [lindex $temp 2] [lindex $temp 3] [lindex $temp 4] \ |
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| 426 | [lindex $temp 5] [lindex $temp 6] [lindex $temp 7]\ |
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| 427 | $::sr_restraintdist([lindex $temp 13])\ |
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| 428 | $::sr_restraintesd([lindex $temp 13])" |
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| 429 | lappend sr_write $softrest |
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| 430 | } |
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| 431 | } |
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| 432 | # put the entire restraint list back into the .EXP file |
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| 433 | SoftConst restraintlist set $sr_write |
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| 434 | # indicate a change to the .EXP file |
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| 435 | incr ::expgui(changed) |
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| 436 | # close the window and return access to main window |
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| 437 | destroy .mainrestraintbox |
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| 438 | afterputontop |
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| 439 | } else { |
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| 440 | bell |
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| 441 | #puts "invalid restaint / esd. Save aborted" |
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| 442 | } |
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| 443 | } |
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| 444 | |
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| 445 | #********************************************************************************* |
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| 446 | #Procedure to update restraints ************************************************* |
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| 447 | #********************************************************************************* |
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| 448 | |
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| 449 | proc SR_Update_Restraints {args} { |
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| 450 | foreach i [array names ::sr_crestraint] { |
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| 451 | if {$::sr_crestraint($i) == 1} { |
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| 452 | #puts "::sr_restraintdist($i) $::sr_rvalue" |
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| 453 | set ::sr_restraintdist($i) $::sr_rvalue |
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| 454 | set ::sr_restraintesd($i) $::sr_resd |
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| 455 | } |
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| 456 | } |
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| 457 | } |
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| 458 | |
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| 459 | #******************************************************************************* |
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| 460 | #Procedure to delete restraints ************************************************ |
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| 461 | #******************************************************************************* |
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| 462 | |
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| 463 | proc SR_Delete_Restraints {args} { |
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| 464 | foreach i [array names ::sr_crestraint] { |
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| 465 | if {$::sr_crestraint($i) == 1} { |
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| 466 | set ::sr_restraintdist($i) "" |
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| 467 | set ::sr_restraintesd($i) "" |
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| 468 | } |
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| 469 | } |
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| 470 | } |
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| 471 | |
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| 472 | #********************************************************************************* |
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| 473 | #set flag for restraint update *************************************************** |
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| 474 | #********************************************************************************* |
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| 475 | proc SR_Set_All_Check_Buttons { } { |
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| 476 | # loop over all widgets in main frame |
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| 477 | foreach w [winfo children $::contraintmainbox] { |
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| 478 | # pick out checkboxes which have crest |
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| 479 | if {[string first crest $w] != -1} { |
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| 480 | $w deselect |
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| 481 | if {$::sr_checkall} { |
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| 482 | $w invoke |
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| 483 | } |
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| 484 | } |
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| 485 | } |
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| 486 | } |
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| 487 | |
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| 488 | #********************************************************************************* |
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| 489 | #Main Program Begin*************************************************************** |
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| 490 | #********************************************************************************* |
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| 491 | proc SR_Main_Editor {args} { |
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| 492 | |
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| 493 | catch {destroy .mainrestraintbox} |
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| 494 | set mrb .mainrestraintbox |
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| 495 | toplevel $mrb |
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| 496 | #pack $mrb -side top |
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| 497 | wm title $mrb "Soft Restraint Control Panel" |
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| 498 | #wm geometry $mrb 415x500+10+10 |
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| 499 | #wm geometry $mrb {} |
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| 500 | set srcb1 $mrb.srconbox1 |
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| 501 | set srcb2 $mrb.srconbox2 |
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| 502 | set ::srcb3 $mrb.srconbox3 |
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| 503 | frame $srcb1 -bd 2 -relief groove -pady 5 |
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| 504 | frame $srcb2 -bd 2 -relief groove -pady 5 |
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| 505 | frame $::srcb3 -bd 2 -relief groove -pady 5 |
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| 506 | pack $srcb1 -side top -anchor w -fill x |
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| 507 | pack $srcb2 -side top -anchor w -fill x |
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| 508 | pack $::srcb3 -side bottom -anchor w -fill x |
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| 509 | |
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| 510 | label $srcb1.atomlabel1 -text "Atom Type 1" |
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| 511 | label $srcb1.atomlabel2 -text "Atom Type 2" |
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| 512 | label $srcb1.dminlabel -text "Dmin" |
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| 513 | label $srcb1.dmaxlabel -text "Dmax" |
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| 514 | label $srcb2.restlabel -text "Restraint Value" -width 16 -anchor w |
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| 515 | label $srcb2.restlabelesd -text "esd" |
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| 516 | eval tk_optionMenu $srcb1.atom1 ::sr_entryvar(softatom1) "[lsort [array names ::sr_lookuplist1]] all" |
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| 517 | eval tk_optionMenu $srcb1.atom2 ::sr_entryvar(softatom2) "[lsort [array names ::sr_lookuplist2]] all" |
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| 518 | |
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| 519 | |
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| 520 | entry $srcb1.sr_dminvalue -width 8 -textvariable ::sr_dminvalue -takefocus 1 |
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| 521 | entry $srcb1.sr_dmaxvalue -width 8 -textvariable ::sr_dmaxvalue -takefocus 1 |
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| 522 | entry $srcb2.sr_rvalue -width 8 -textvariable ::sr_rvalue -takefocus 1 |
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| 523 | entry $srcb2.sr_resd -width 8 -textvariable ::sr_resd -takefocus 1 |
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| 524 | |
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| 525 | bind $srcb1.sr_dminvalue <KeyRelease> {SR_Validate_Soft %W dmin} |
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| 526 | bind $srcb1.sr_dmaxvalue <KeyRelease> {SR_Validate_Soft %W dmax} |
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| 527 | bind $srcb2.sr_rvalue <KeyRelease> {SR_Validate_Soft %W sr_rvalue} |
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| 528 | bind $srcb2.sr_resd <KeyRelease> {SR_Validate_Soft %W sr_resd} |
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| 529 | |
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| 530 | button $srcb1.recalc -text "Filter" -bd 6 -command {SR_Display} |
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| 531 | button $srcb2.rbutton1 -text "check update" -command {SR_Update_Restraints} |
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| 532 | button $srcb2.rbutton2 -text "check remove" -command {SR_Delete_Restraints} |
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| 533 | button $::srcb3.rbutton3 -text "Save Restraints to EXP File" -bd 6 -bg green -command {SR_Write_Restraints} |
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| 534 | button $::srcb3.rbutton4 -text "Cancel" -command {destroy .mainrestraintbox; afterputontop} |
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| 535 | |
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| 536 | grid $srcb1.atomlabel1 -column 1 -row 0 |
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| 537 | grid $srcb1.atom1 -column 2 -row 0 |
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| 538 | $srcb1.atom1 conf -width 2 |
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| 539 | grid $srcb1.atomlabel2 -column 1 -row 1 |
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| 540 | grid $srcb1.atom2 -column 2 -row 1 |
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| 541 | $srcb1.atom2 conf -width 2 |
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| 542 | grid $srcb1.recalc -column 4 -row 2 -padx 5 |
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| 543 | $srcb1.recalc conf -width 7 |
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| 544 | |
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| 545 | grid $srcb1.dminlabel -column 3 -row 0 |
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| 546 | grid $srcb1.sr_dminvalue -column 4 -row 0 |
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| 547 | grid $srcb1.dmaxlabel -column 3 -row 1 |
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| 548 | grid $srcb1.sr_dmaxvalue -column 4 -row 1 |
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| 549 | |
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| 550 | |
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| 551 | set choice {"Show All Bonds" "Restrained Bonds" "Unrestrained Bonds"} |
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| 552 | set ::sr_entryvar(choice) "Show All Bonds" |
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| 553 | |
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| 554 | set m1 [eval tk_optionMenu $srcb1.rcon3 sr_entryvar(choice) $choice] |
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| 555 | # set up a variable to track menu choices by number. Do this by adding a command |
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| 556 | # to each item in the option menu |
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| 557 | foreach i {0 1 2} { |
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| 558 | $m1 entryconfig $i -command "set ::sr_entryvar(choicenum) $i" |
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| 559 | } |
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| 560 | grid $srcb1.rcon3 -column 1 -row 2 -padx 5 |
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| 561 | $srcb1.rcon3 config -width 23 |
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| 562 | grid configure $srcb1.rcon3 -columnspan 2 |
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| 563 | |
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| 564 | grid $srcb2.restlabel -column 0 -row 3 -sticky w |
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| 565 | grid $srcb2.sr_rvalue -column 1 -row 3 |
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| 566 | grid $srcb2.restlabelesd -column 2 -row 3 |
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| 567 | grid $srcb2.sr_resd -column 3 -row 3 |
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| 568 | grid $srcb2.rbutton1 -column 4 -row 3 -padx 5 |
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| 569 | grid $srcb2.rbutton2 -column 5 -row 3 -padx 5 |
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| 570 | |
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| 571 | grid $::srcb3.rbutton3 -column 0 -row 0 |
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| 572 | grid $::srcb3.rbutton4 -column 0 -row 1 -pady 5 |
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| 573 | |
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| 574 | |
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| 575 | |
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| 576 | SR_Display |
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| 577 | |
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| 578 | foreach item [trace vinfo ::sr_entryvar(softatom1)] { |
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| 579 | eval trace vdelete ::sr_entryvar(softatom1) $item |
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| 580 | } |
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| 581 | trace variable ::sr_entryvar(softatom1) w SR_Display |
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| 582 | |
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| 583 | foreach item [trace vinfo ::sr_entryvar(softatom2)] { |
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| 584 | eval trace vdelete ::sr_entryvar(softatom2) $item |
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| 585 | } |
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| 586 | trace variable ::sr_entryvar(softatom2) w SR_Display |
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| 587 | |
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| 588 | foreach item [trace vinfo ::sr_entryvar(choicenum)] { |
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| 589 | eval trace vdelete ::sr_entryvar(choicenum) $item |
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| 590 | } |
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| 591 | trace variable ::sr_entryvar(choicenum) w SR_Display |
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| 592 | |
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| 593 | foreach item [trace vinfo ::sr_entryvar(softphase)] { |
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| 594 | eval trace vdelete ::sr_entryvar(softphase) $item |
|---|
| 595 | } |
|---|
| 596 | trace variable ::sr_entryvar(softphase) w SR_Display |
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| 597 | putontop $mrb |
|---|
| 598 | |
|---|
| 599 | #list of global variables and procedures |
|---|
| 600 | #::sr_bond_distance |
|---|
| 601 | #::sr_lookuplist1 |
|---|
| 602 | #::sr_lookuplist2 |
|---|
| 603 | #::sr_bond_totals |
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| 604 | #::sr_rb |
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| 605 | #::sr_top |
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| 606 | #::sr_checkall |
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| 607 | #::sr_entryvar(choicenum) |
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| 608 | #::sr_entryvar(softatom1) |
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| 609 | #::sr_entryvar(softatom2) |
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| 610 | #::sr_entryvar(softphase) |
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| 611 | #::sr_dminvalue |
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| 612 | #::sr_dmaxvalue |
|---|
| 613 | #::sr_restraintdist |
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| 614 | #::sr_restraintesd |
|---|
| 615 | #::sr_rvalue |
|---|
| 616 | #::sr_resd |
|---|
| 617 | #::srcb4.rbutton3 |
|---|
| 618 | #::sr_crestraint |
|---|
| 619 | #::sr_phaselist |
|---|
| 620 | #::sr_restraints_only |
|---|
| 621 | #::sr_prsort |
|---|
| 622 | #::sr_all_bonds |
|---|
| 623 | |
|---|
| 624 | #SR_Read_Distances |
|---|
| 625 | #SR_Make_ScrollTable |
|---|
| 626 | #SR_Resize_Scroll_Table |
|---|
| 627 | #SR_Display |
|---|
| 628 | #SR_Set_Rval |
|---|
| 629 | #SR_Validate_Num |
|---|
| 630 | #SR_Load_Restraints |
|---|
| 631 | #SR_Write_Restraints |
|---|
| 632 | #SR_Update_Restraints |
|---|
| 633 | #SR_Delete_Restraints |
|---|
| 634 | #SR_Set_All_Check_Buttons |
|---|
| 635 | #SR_Build |
|---|
| 636 | |
|---|
| 637 | } |
|---|
| 638 | #************************************************************************ |
|---|
| 639 | #Procedure to Initialize variables *************************************** |
|---|
| 640 | #************************************************************************* |
|---|
| 641 | proc SR_Initialize {} { |
|---|
| 642 | set ::sr_atom1_button 1 |
|---|
| 643 | set ::sr_atom2_button 1 |
|---|
| 644 | set ::sr_distance_button 1 |
|---|
| 645 | set ::sr_entryvar(choicenum) 0 |
|---|
| 646 | set ::sr_entryvar(softphase) "1" |
|---|
| 647 | set ::sr_entryvar(softatom1) "all" |
|---|
| 648 | set ::sr_entryvar(softatom2) "all" |
|---|
| 649 | set ::sr_phaselist $::expmap(phaselist) |
|---|
| 650 | set ::sr_error 0 |
|---|
| 651 | set ::sr_restraints_only "" |
|---|
| 652 | set ::sr_all_bonds "" |
|---|
| 653 | set ::sr_prsort $::sr_all_bonds |
|---|
| 654 | } |
|---|
| 655 | |
|---|
| 656 | |
|---|
| 657 | |
|---|
| 658 | #expload TEST3.EXP |
|---|
| 659 | #mapexp |
|---|
| 660 | SR_Initialize |
|---|
| 661 | #SR_Read_Distances test2.disagl |
|---|
| 662 | #SR_Load_Restraints |
|---|
| 663 | #SR_Main_Editor |
|---|
| 664 | #SR_Load_Restraints |
|---|
| 665 | |
|---|
| 666 | proc SR_TEST {} { |
|---|
| 667 | SR_Read_Distances test2.disagl |
|---|
| 668 | SR_Load_Restraints |
|---|
| 669 | SR_Main_Editor |
|---|
| 670 | } |
|---|
| 671 | |
|---|
| 672 | #*********************************************************************** |
|---|
| 673 | #Build Hard List of Restraints ***************************************** |
|---|
| 674 | #*********************************************************************** |
|---|
| 675 | proc SR_Hard_List {args} { |
|---|
| 676 | |
|---|
| 677 | destroy .sr_hardbox |
|---|
| 678 | set ::sr_hb .sr_hardbox |
|---|
| 679 | frame $::sr_hb |
|---|
| 680 | pack $::sr_hb -side top -fill both -expand 1 |
|---|
| 681 | |
|---|
| 682 | foreach {::sr_hard main side lbl} [MakeScrollTable $::sr_hb] {} |
|---|
| 683 | set ::contraintmainbox $main |
|---|
| 684 | |
|---|
| 685 | |
|---|
| 686 | set resnum [llength $::sr_restraints_only] |
|---|
| 687 | puts $resnum |
|---|
| 688 | |
|---|
| 689 | |
|---|
| 690 | |
|---|
| 691 | } |
|---|
| 692 | |
|---|
| 693 | |
|---|
| 694 | |
|---|
| 695 | |
|---|
| 696 | |
|---|
| 697 | |
|---|
| 698 | |
|---|
| 699 | |
|---|
| 700 | |
|---|
| 701 | |
|---|
| 702 | |
|---|
| 703 | |
|---|
| 704 | |
|---|
| 705 | |
|---|
| 706 | |
|---|
| 707 | |
|---|
