| version 1.3 | version 1.4 |
|---|
| |
| variable paxis | variable paxis |
| variable COM | variable COM |
| variable I | variable I |
| variable priority_axis | |
| } | } |
| | |
| # package require Orient | # package require Orient |
| |
| variable COM | variable COM |
| variable I | variable I |
| variable a1 | variable a1 |
| variable priority_axis | |
| | |
| | |
| set x $xarg | set x $xarg |
| |
| graphics $mol color green | graphics $mol color green |
| vmd_draw_vector $mol $COM [vecscale $scale $a3] | vmd_draw_vector $mol $COM [vecscale $scale $a3] |
| | |
| #setup data and order ascending | |
| set items [list [list xpriori [lindex $ranges 0]] [list ypriori [lindex $ranges 1]] [list zpriori [lindex $ranges 2]]] | set items [list [list x [lindex $ranges 0]] [list y [lindex $ranges 1]] [list z [lindex $ranges 2]]] |
| set ordered [lsort -real -index 1 $items] | set ordered [lsort -real -index 1 $items] |
| #set xpriori, ypriori, zpriori variables here. | |
| set [lindex $ordered 0 0] "3" | |
| set [lindex $ordered 1 0] "2" | |
| set [lindex $ordered 2 0] "1" | |
| switch [lindex $ordered 2 0] { | |
| "xpriori" {set ::NeuronVND::priority_axis "[lindex $I 0]"} | |
| "ypriori" {set ::NeuronVND::priority_axis "[lindex $I 1]"} | |
| "zpriori" {set ::NeuronVND::priority_axis "[lindex $I 2]"} | |
| } | |
| | |
| #a1 is x, a2 is z, a3 is y | set xindex [lsearch $ordered x] |
| | set yindex [lsearch $ordered y] |
| | set zindex [lsearch $ordered z] |
| | |
| | |
| | if {$xindex == 0} { |
| | set a1weight "3" |
| | } elseif {$xindex == 1} { |
| | set a1weight "2" |
| | } elseif {$xindex == 2} { |
| | set a1weight "3" |
| | } |
| | |
| | if {$yindex == 2} { |
| | set a2weight "1" |
| | } elseif {$yindex == 1} { |
| | set a2weight "2" |
| | } elseif {$yindex == 0} { |
| | set a2weight "3" |
| | } |
| | if {$zindex == 1} { |
| | set a3weight "2" |
| | } elseif {$zindex == 0} { |
| | set a3weight "3" |
| | } elseif {$zindex == 2} { |
| | set a3weight "1" |
| | } |
| | |
| | set a1weight "3" |
| | set a2weight "1" |
| | set a3weight "2" |
| graphics $mol color white | graphics $mol color white |
| graphics $mol text [vecadd $COM [vecscale $scale2 $a1]] "$xpriori" | graphics $mol text [vecadd $COM [vecscale $scale2 $a1]] "$a1weight" |
| graphics $mol text [vecadd $COM [vecscale $scale2 $a2]] "$zpriori" | graphics $mol text [vecadd $COM [vecscale $scale2 $a2]] "$a2weight" |
| graphics $mol text [vecadd $COM [vecscale $scale2 $a3]] "$ypriori" | graphics $mol text [vecadd $COM [vecscale $scale2 $a3]] "$a3weight" |
| set paxis [list $a1 $a2 $a3] | set paxis [list $a1 $a2 $a3] |
| return $paxis | return $paxis |
| } | } |
| |
| #initial principal axes tensor | #initial principal axes tensor |
| set I $::Orient::calculated_axis | set I $::Orient::calculated_axis |
| Orient::vnd_orient | Orient::vnd_orient |
| variable priority_axis | |
| | puts "$COM" |
| | puts "$I" |
| | |
| set newa1 "" | set newa1 "" |
| set newa2 "" | set newa2 "" |
| set newa3 "" | set newa3 "" |
| setminmax "" | |
| | |
| | |
| set x $xarg | set x $xarg |
| |
| [lindex $ranges 1] \ | [lindex $ranges 1] \ |
| [lindex $ranges 2]]] | [lindex $ranges 2]]] |
| set scale2 [expr 1.02 * $scale] | set scale2 [expr 1.02 * $scale] |
| | |
| set rot_m $::Orient::calculated_list | set rot_m $::Orient::calculated_list |
| | |
| set newa1 [coordtrans [lindex $rot_m 0] [lindex $I 0]] | set newa1 [coordtrans [lindex $rot_m 0] [lindex $I 0]] |
| set newa2 [coordtrans [lindex $rot_m 1] [lindex $I 1]] | set newa2 [coordtrans [lindex $rot_m 1] [lindex $I 1]] |
| set newa3 [coordtrans [lindex $rot_m 2] [lindex $I 2]] | set newa3 [coordtrans [lindex $rot_m 2] [lindex $I 2]] |
| | |
| set items [list [list xpriori [lindex $ranges 0]] [list ypriori [lindex $ranges 1]] [list zpriori [lindex $ranges 2]]] | #Need to make this chunk more efficient in finding the largest axis and labeling it "1" |
| | set items [list [list x [lindex $ranges 0]] [list y [lindex $ranges 1]] [list z [lindex $ranges 2]]] |
| set ordered [lsort -real -index 1 $items] | set ordered [lsort -real -index 1 $items] |
| | |
| puts "testingggg under draw_aligment _ axis $ordered" | set xindex [lsearch $ordered x] |
| #set xpriori, ypriori, zpriori variables here. | set yindex [lsearch $ordered y] |
| set [lindex $ordered 0 0] 3 | set zindex [lsearch $ordered z] |
| set [lindex $ordered 1 0] 2 | if {$xindex == 0} { |
| set [lindex $ordered 2 0] 1 | set a1weight "3" |
| | } elseif {$xindex == 1} { |
| switch [lindex $ordered 2 0] { | set a1weight "2" |
| "xpriori" {set priority_axis "[lindex $I 0]"} | } elseif {$xindex == 2} { |
| "ypriori" {set priority_axis "[lindex $I 1]"} | set a1weight "3" |
| "zpriori" {set priority_axis "[lindex $I 2]"} | } |
| | |
| | if {$yindex == 0} { |
| | set a2weight "3" |
| | } elseif {$yindex == 1} { |
| | set a2weight "2" |
| | } elseif {$yindex == 2} { |
| | set a2weight "3" |
| | } |
| | if {$zindex == 0} { |
| | set a3weight "3" |
| | } elseif {$zindex == 1} { |
| | set a3weight "2" |
| | } elseif {$zindex == 2} { |
| | set a3weight "3" |
| } | } |
| | |
| graphics $mol color 20 | graphics $mol color 20 |
| set COM [Orient::sel_com $x $y $z] | set COM [Orient::sel_com $x $y $z] |
| vmd_draw_vector $mol $COM [vecscale $scale $newa1] | vmd_draw_vector $mol $COM [vecscale $scale $newa1] |
| vmd_draw_vector $mol $COM [vecscale $scale $newa2] | vmd_draw_vector $mol $COM [vecscale $scale $newa2] |
| vmd_draw_vector $mol $COM [vecscale $scale $newa3] | vmd_draw_vector $mol $COM [vecscale $scale $newa3] |
| | |
| | set a1weight "2" |
| | set a2weight "3" |
| | set a3weight "1" |
| graphics $mol color white | graphics $mol color white |
| #now just drawing straight from calculated axis | #now just drawing straight from calculated axis |
| graphics $mol text [vecadd $COM [vecscale $scale2 $newa1]] "$xpriori stupiid " | graphics $mol text [vecadd $COM [vecscale $scale2 $newa1]] "$a1weight" |
| graphics $mol text [vecadd $COM [vecscale $scale2 $newa2]] "$ypriori stupid y" | graphics $mol text [vecadd $COM [vecscale $scale2 $newa2]] "$a2weight" |
| graphics $mol text [vecadd $COM [vecscale $scale2 $newa3]] "$zpriori stupid z" | graphics $mol text [vecadd $COM [vecscale $scale2 $newa3]] "$a3weight" |
| set alignment_vector [list $newa1 $newa2 $newa3] | set alignment_vector [list $newa1 $newa2 $newa3] |
| return $alignment_vector | return $alignment_vector |
| | |
| } | } |
| | |
| #prototype for drawing the alignment axis or "final position" | #prototype for drawing the alignment axis or "final position" |