| 1 | proc DA_Initialize {} { |
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| 2 | catch {unset ::da_ddrad} |
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| 3 | catch {unset ::da_darad} |
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| 4 | catch {unset ::da_drad} |
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| 5 | catch {unset ::da_arad} |
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| 6 | catch {unset ::da_acon} |
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| 7 | catch {unset ::da_dcon} |
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| 8 | set ::da_quit 1 |
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| 9 | set ::da_phase $::expmap(phaselist) |
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| 10 | foreach j $::da_phase { |
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| 11 | set ::da_dcon($j) [phaseinfo $j DistCalc] |
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| 12 | set b [regexp -all {[0-9]} $::da_dcon($j)] |
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| 13 | if {$b > 0} { |
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| 14 | set ::da_dval($j) $::da_dcon($j)] |
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| 15 | } else { |
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| 16 | set ::da_dval$j "" |
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| 17 | } |
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| 18 | |
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| 19 | set ::da_acon($j) [phaseinfo $j AngCalc] |
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| 20 | set c [regexp -all {[0-9]} $::da_acon($j)] |
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| 21 | if {$c > 0} {set ::da_aval$j $::da_acon($j) |
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| 22 | } else { |
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| 23 | set ::da_aval$j ""} |
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| 24 | |
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| 25 | } |
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| 26 | |
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| 27 | } |
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| 28 | |
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| 29 | proc DA_Read {} { |
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| 30 | |
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| 31 | set ::da_list [AtmTypList] |
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| 32 | set da_angrad [DefAtmTypInfo angrad] |
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| 33 | set da_distrad [DefAtmTypInfo distrad] |
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| 34 | |
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| 35 | #Build search arrays |
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| 36 | #::da_darad array contains default angle search radii |
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| 37 | #::da_ddrad array contains default distance search radii |
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| 38 | #::da_arad array contains current angle search radii |
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| 39 | #::da_drad array contains current distance search radii |
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| 40 | |
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| 41 | foreach j $da_angrad { |
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| 42 | set ::da_darad([lindex $j 0]) [lindex $j 1] |
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| 43 | } |
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| 44 | foreach k $da_distrad { |
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| 45 | set ::da_ddrad([lindex $k 0]) [lindex $k 1] |
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| 46 | } |
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| 47 | foreach i $::da_list { |
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| 48 | set ::da_drad($i) [AtmTypInfo distrad $i] |
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| 49 | set ::da_arad($i) [AtmTypInfo angrad $i] |
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| 50 | } |
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| 51 | } |
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| 52 | |
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| 53 | #**************** Build Disagl Control Panel **************************** |
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| 54 | |
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| 55 | proc DA_Control_Panel {"launchdisagl 0"} { |
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| 56 | DA_Initialize |
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| 57 | DA_Read |
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| 58 | destroy .disaglcon |
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| 59 | set dcb .disaglcon |
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| 60 | catch {toplevel $dcb} |
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| 61 | eval destroy [winfo children $dcb] |
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| 62 | |
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| 63 | #construct phase control box in phasecon frame |
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| 64 | set phasecon $dcb.phasecon |
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| 65 | frame $phasecon -bd 2 -relief groove |
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| 66 | grid $phasecon -column 0 -row 0 |
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| 67 | |
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| 68 | label $phasecon.lbl1 -text "Bond Search \n Method" |
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| 69 | label $phasecon.lbl2 -text "Angle Search \n Method" |
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| 70 | grid $phasecon.lbl1 -column 1 -row 0 |
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| 71 | grid $phasecon.lbl2 -column 2 -row 0 |
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| 72 | |
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| 73 | |
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| 74 | foreach i $::da_phase { |
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| 75 | label $phasecon.phase$i -text "Phase $i" -width 8 |
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| 76 | set tacon [regexp {[0-9]+.[0-9]+} $::da_acon($i)] |
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| 77 | set tdcon [regexp {[0-9]+.[0-9]+} $::da_dcon($i)] |
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| 78 | if {$tacon} {set alist {none radii $::da_acon($i)} |
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| 79 | } else {set alist {none radii {fixed search range}}} |
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| 80 | if {$tdcon} {set dlist {none radii $::da_dcon($i)} |
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| 81 | } else {set dlist {none radii {fixed search range}}} |
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| 82 | |
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| 83 | # set list {none radii {fixed search range}} |
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| 84 | #if {[set ::da_dval$i] != ""} {lappend list [set ::da_dval$i]} |
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| 85 | eval tk_optionMenu $phasecon.dist$i ::da_dcon($i) $dlist |
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| 86 | $phasecon.dist$i config -width 10 |
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| 87 | eval tk_optionMenu $phasecon.ang$i ::da_acon($i) $alist |
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| 88 | $phasecon.ang$i config -width 10 |
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| 89 | grid $phasecon.phase$i -row $i -column 0 -padx 10 |
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| 90 | grid $phasecon.dist$i -row $i -column 1 -padx 10 |
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| 91 | grid $phasecon.ang$i -row $i -column 2 -padx 10 |
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| 92 | } |
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| 93 | |
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| 94 | trace var ::da_dcon w DA_Controls |
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| 95 | trace var ::da_acon w DA_Controls |
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| 96 | |
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| 97 | |
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| 98 | #save box |
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| 99 | set dasave $dcb.dasave |
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| 100 | frame $dasave -bd 2 -relief groove |
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| 101 | grid $dasave -column 0 -row 2 |
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| 102 | |
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| 103 | if {$launchdisagl} { |
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| 104 | wm title $dcb "DISAGL Control Panel" |
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| 105 | checkbutton $dasave.option -text "DISAGL output in separate window" \ |
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| 106 | -variable ::expgui(disaglSeparateBox) |
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| 107 | grid $dasave.option -row 0 -column 0 |
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| 108 | button $dasave.sexit -text "Save and run DISAGL" -command DA_Save |
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| 109 | grid $dasave.sexit -row 1 -column 0 |
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| 110 | } else { |
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| 111 | wm title $dcb "Distance Search Parameters" |
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| 112 | button $dasave.sexit -text "Save and Exit" -command DA_Save |
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| 113 | grid $dasave.sexit -row 0 -column 0 |
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| 114 | } |
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| 115 | button $dasave.quit -text "Cancel" -command "destroy $dcb" |
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| 116 | grid $dasave.quit -row 2 -column 0 |
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| 117 | |
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| 118 | |
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| 119 | #construct control box |
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| 120 | |
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| 121 | |
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| 122 | set dacon $dcb.dacon |
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| 123 | frame $dacon -bd 2 -relief groove |
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| 124 | grid $dacon -column 1 -row 2 |
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| 125 | |
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| 126 | button $dacon.default -text "Restore to Default Radii" -command { |
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| 127 | foreach i $::da_list { |
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| 128 | set ::da_drad($i) $::da_ddrad([lindex [split $i {+-}] 0]) |
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| 129 | set ::da_arad($i) $::da_darad([lindex [split $i {+-}] 0]) |
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| 130 | } |
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| 131 | } |
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| 132 | grid $dacon.default -row 3 -column 0 -columnspan 3 |
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| 133 | |
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| 134 | label $dacon.dradcon -text "Increment All Bond Search Radii (0.10 A)" |
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| 135 | label $dacon.aradcon -text "Increment All Angle Search Radii (0.10 A)" |
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| 136 | button $dacon.dradup -text "\u2191" -command DA_Inc_Drad |
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| 137 | button $dacon.draddn -text "\u2193" -command DA_Dec_Drad |
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| 138 | button $dacon.aradup -text "\u2191" -command DA_Inc_Arad |
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| 139 | button $dacon.araddn -text "\u2193" -command DA_Dec_Arad |
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| 140 | grid $dacon.dradcon -column 0 -row 0 -pady 5 |
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| 141 | grid $dacon.dradup -column 1 -row 0 -padx 5 |
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| 142 | grid $dacon.draddn -column 2 -row 0 -padx 5 |
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| 143 | grid $dacon.aradcon -column 0 -row 1 -pady 5 |
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| 144 | grid $dacon.aradup -column 1 -row 1 -padx 5 |
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| 145 | grid $dacon.araddn -column 2 -row 1 -padx 5 |
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| 146 | |
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| 147 | # button $dacon.radcon -text "Radii Editor" -command {DA_Radii_Box .disaglcon} |
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| 148 | # grid $dacon.radcon -row 1 -column 0 |
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| 149 | |
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| 150 | DA_Radii_Box .disaglcon |
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| 151 | putontop .disaglcon |
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| 152 | tkwait window .disaglcon |
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| 153 | afterputontop |
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| 154 | return $::da_quit |
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| 155 | |
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| 156 | } |
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| 157 | |
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| 158 | proc DA_Controls {var phase junk } { |
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| 159 | if {[set ${var}($phase)] == "none"} { |
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| 160 | if {$var == "::da_acon"} { |
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| 161 | set ::da_dcon($phase) "none" |
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| 162 | puts 1 |
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| 163 | } else { |
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| 164 | set ::da_acon($phase) "none" |
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| 165 | puts 2 |
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| 166 | } |
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| 167 | } |
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| 168 | if {[set ${var}($phase)] != "none" && ($::da_dcon($phase) == "none" || $::da_acon($phase) == "none")} { |
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| 169 | if {$var == "::da_acon"} { |
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| 170 | set ::da_dcon($phase) "radii" |
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| 171 | } else { |
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| 172 | set ::da_acon($phase) "radii" |
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| 173 | } |
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| 174 | } |
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| 175 | |
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| 176 | |
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| 177 | # if {[set ${var}($phase)] == "fixed search range"} {} |
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| 178 | if {[set ${var}($phase)] != "none" && [set ${var}($phase)] != "radii" } { |
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| 179 | catch {destroy .disaglcon.top} |
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| 180 | set dedit .disaglcon.top |
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| 181 | toplevel $dedit |
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| 182 | bind $dedit <Return> "destroy $dedit" |
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| 183 | # frame $dedit -bd 2 -relief groove |
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| 184 | # pack $dedit -side top |
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| 185 | set temp [regexp {[0-9]+.[0-9]+} [set ${var}($phase)]] |
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| 186 | if {$temp == 0} {set ${var}($phase) 0.00} |
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| 187 | if {$var == "::da_acon"} { |
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| 188 | label $dedit.lbl1 -text "set angle fixed search range \n for phase $phase in angstroms" |
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| 189 | # set ::da_acon($phase) 0 |
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| 190 | entry $dedit.entry1 -textvariable ::da_acon($phase) -takefocus 1 |
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| 191 | $dedit.entry1 selection range 0 end |
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| 192 | grid $dedit.lbl1 -column 0 -row 0 |
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| 193 | grid $dedit.entry1 -column 0 -row 1 |
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| 194 | focus $dedit.entry1 |
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| 195 | } |
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| 196 | if {$var == "::da_dcon"} { |
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| 197 | # set ::da_dcon($phase) 0 |
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| 198 | label $dedit.lbl1 -text "set bond fixed search range \n for phase $phase in angstroms" |
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| 199 | entry $dedit.entry1 -textvariable ::da_dcon($phase) -takefocus 1 |
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| 200 | $dedit.entry1 selection range 0 end |
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| 201 | grid $dedit.lbl1 -column 0 -row 0 |
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| 202 | grid $dedit.entry1 -column 0 -row 1 |
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| 203 | focus $dedit.entry1 |
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| 204 | } |
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| 205 | button $dedit.quit -text "Set" -command "destroy $dedit" |
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| 206 | grid $dedit.quit -column 0 -row 2 |
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| 207 | putontop $dedit |
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| 208 | tkwait window $dedit |
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| 209 | afterputontop |
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| 210 | } |
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| 211 | |
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| 212 | |
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| 213 | |
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| 214 | |
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| 215 | # puts "phase = $phase" |
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| 216 | # puts "var = $var" |
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| 217 | # puts "new value = [set ${var}($phase)]" |
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| 218 | } |
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| 219 | |
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| 220 | proc DA_Radii_Box {dcb args} { |
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| 221 | #construct radii control box |
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| 222 | catch {destory $dcb.radcon} |
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| 223 | catch {destory $dcb.discon} |
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| 224 | set radcon $dcb.radcon |
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| 225 | frame $radcon -bd 2 -relief groove |
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| 226 | grid $radcon -column 1 -row 0 -rowspan 2 |
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| 227 | |
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| 228 | label $radcon.lbl1 -text "Atom/Ion" |
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| 229 | label $radcon.lbl2 -text "Bond \n Search Radii" |
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| 230 | label $radcon.lbl3 -text "Angle \n Search Radii" |
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| 231 | grid $radcon.lbl1 -row 0 -column 0 |
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| 232 | grid $radcon.lbl2 -row 0 -column 1 |
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| 233 | grid $radcon.lbl3 -row 0 -column 2 |
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| 234 | set count 1 |
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| 235 | foreach j [array names ::da_drad] { |
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| 236 | label $radcon.atom$j -text "$j" -width 5 |
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| 237 | entry $radcon.drad$j -textvariable ::da_drad($j) -width 6 -takefocus 1 |
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| 238 | entry $radcon.arad$j -textvariable ::da_arad($j) -width 6 -takefocus 1 |
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| 239 | grid $radcon.atom$j -row $count -column 0 |
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| 240 | grid $radcon.drad$j -row $count -column 1 |
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| 241 | grid $radcon.arad$j -row $count -column 2 |
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| 242 | incr count |
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| 243 | } |
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| 244 | } |
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| 245 | |
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| 246 | |
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| 247 | proc DA_Inc_Drad {args} { |
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| 248 | foreach j [array names ::da_drad] { |
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| 249 | set ::da_drad($j) [format %.1f [expr $::da_drad($j) + 0.1]] |
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| 250 | } |
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| 251 | } |
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| 252 | |
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| 253 | proc DA_Dec_Drad {args} { |
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| 254 | foreach j [array names ::da_drad] { |
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| 255 | set ::da_drad($j) [format %.1f [expr $::da_drad($j) - 0.1]] |
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| 256 | } |
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| 257 | } |
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| 258 | proc DA_Inc_Arad {args} { |
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| 259 | foreach j [array names ::da_arad] { |
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| 260 | set ::da_arad($j) [format %.1f [expr $::da_arad($j) + 0.1]] |
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| 261 | } |
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| 262 | } |
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| 263 | proc DA_Dec_Arad {args} { |
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| 264 | foreach j [array names ::da_drad] { |
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| 265 | set ::da_arad($j) [format %.1f [expr $::da_arad($j) - 0.1]] |
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| 266 | } |
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| 267 | } |
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| 268 | |
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| 269 | proc DA_Save {args} { |
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| 270 | foreach i $::da_list { |
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| 271 | if {$::da_drad($i) >= 0 && $::da_drad($i) <= 10000} { |
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| 272 | AtmTypInfo distrad $i set $::da_drad($i) |
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| 273 | } |
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| 274 | puts 1 |
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| 275 | if {$::da_arad($i) >= 0 && $::da_arad($i) <= 10000} { |
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| 276 | AtmTypInfo angrad $i set $::da_arad($i) |
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| 277 | } |
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| 278 | |
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| 279 | } |
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| 280 | foreach j $::da_phase { |
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| 281 | phaseinfo $j DistCalc set $::da_dcon($j) |
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| 282 | phaseinfo $j AngCalc set $::da_acon($j) |
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| 283 | } |
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| 284 | # indicate a change to the .EXP file |
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| 285 | incr ::expgui(changed) |
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| 286 | set ::da_quit 0 |
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| 287 | destroy .disaglcon |
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| 288 | } |
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