source: branches/sandbox/rbimport_zmatrix.tcl @ 1205

     set ::rb_loader(zmatrix) RB_Zmat_Load
     set ::rb_descriptor(zmatrix) "Cartesian Coordinates generated by Z-Matrix"

proc RB_Zmat_Load {args} {

     destroy .zmatrix
     toplevel .zmatrix
     set zmat .zmatrix

     pack [frame $zmat.con -bd 2 -relief groove] -side top
     pack [frame $zmat.display -bd 2 -relief groove] -side top -expand 1 -fill both
     pack [frame $zmat.save -bd 2 -relief groove] -side bottom
     wm title $zmat "Load rigid body information from Z-Matrix"
     wm geometry $zmat 600x600+10+10
     set ::rb_file_load ""
     set ::rb_zmatfile ""
     set filelist ""
     set files [glob -nocomplain [file join $::expgui(scriptdir) *.zmat]]
     foreach file $files {
            lappend ::rb_zmatfile [lindex [string map {"/" " "} $file] end]
     }
     puts $::rb_zmatfile
     set ::rb_file_load [lindex $::rb_zmatfile 0]
 #    grid [label $zmat.con.lbl -text "Choose Z-Matrix file to load"] -row 1 -column 0
 #    eval tk_optionMenu $zmat.con.file ::rb_file_load $::rb_zmatfile
 #    grid $zmat.con.file -row 1 -column 1

     grid [button $zmat.con.but -text "Load Z-Matrix" -width 22 -command "RB_Zmat $zmat.display"] -row 2 -column 1
     grid [button $zmat.save.but2 -text "Continue" -width 17 -command "RB_Zmat_Convert"] -row 2 -column 1 -padx 5
          $zmat.save.but2 config -state disable
     grid [button $zmat.save.but3 -text "Abort" -width 17 -command "destroy .zmatrix"] -row 2 -column 2 -padx 5 -sticky ns

}

proc RB_Zmat {location args} {
     set ::rb_file_load [tk_getOpenFile -parent .zmatrix -filetypes {
            {"Z-matrix input" .zmat} {"All files" *}
 }]
 if {[string trim $::rb_file_load] == ""} return
     set fh [open $::rb_file_load r]
     set ::rb_linenum 1
     while {[eof $fh] != 1} {
           set temp [gets $fh line]
           set ::tline($::rb_linenum) $line
           puts "$::rb_linenum line = $::tline($::rb_linenum)"
           incr ::rb_linenum
     }
     RB_Zmat_Display $location
     .zmatrix.save.but2 config -state normal
 }

 proc RB_Zmat_Display {location args} {
     eval destroy [winfo children $location]
     foreach {top main side lbl} [MakeScrollTable $location] {}

     grid [label $main.dlbl -text "Dummy Atom"] -row 0 -column 0
      for {set z 1} {$z <= [expr $::rb_linenum - 1]} {incr z} {
          switch -exact $z {
                 1       {set ::zlabel($z) [lindex $::tline($z) 0]
                          set ::zc1($z)    0
                          set ::zdist($z)  0
                          set ::zc2($z)    0
                          set ::zangle($z) 0
                          set ::zc3($z)    0
                          set ::ztors($z)  0
                          if {$::zlabel($z) == "X"} {set ::rb_dummy_atom($z) 1
                             } else {
                             set ::rb_dummy_atom($z) 0}
                          grid [checkbutton $main.d$z -variable ::rb_dummy_atom($z)]  -row $z -column 0
                          grid [entry $main.zlabel$z -width 3 -textvariable ::zlabel($z)] -row $z -column 1
                          }
                 2        {set ::zlabel($z) [lindex $::tline($z) 0]
                          set ::zc1($z)    [lindex $::tline($z) 1]
                          set ::zdist($z)  [lindex $::tline($z) 2]
                          set ::zc2($z)    0
                          set ::zangle($z) 0
                          set ::zc3($z)    0
                          set ::ztors($z)  0
                         if {$::zlabel($z) == "X"} {set ::rb_dummy_atom($z) 1
                             } else {
                             set ::rb_dummy_atom($z) 0}
                          grid [checkbutton $main.d$z -variable ::rb_dummy_atom($z)]  -row $z -column 0
                          grid [entry $main.zlabel$z -width 3 -textvariable ::zlabel($z)] -row $z -column 1
                          grid [entry $main.zc1$z    -width 3 -textvariable ::zc1($z)] -row $z    -column 2
                          grid [entry $main.zdist$z  -width 6 -textvariable ::zdist($z)] -row $z  -column 3
                          }
                 3        {set ::zlabel($z)  [lindex $::tline($z) 0]
                          set ::zc1($z)      [lindex $::tline($z) 1]
                          set ::zdist($z)    [lindex $::tline($z) 2]
                          set ::zc2($z)      [lindex $::tline($z) 3]
                          set ::zangle($z)   [lindex $::tline($z) 4]
                          set ::zc3($z)      0
                          set ::ztors($z)    0
                          if {$::zlabel($z) == "X"} {set ::rb_dummy_atom($z) 1
                             } else {
                             set ::rb_dummy_atom($z) 0}
                          grid [checkbutton $main.d$z -variable ::rb_dummy_atom($z)]  -row $z -column 0
                          grid [entry $main.zlabel$z -width 3 -textvariable ::zlabel($z)] -row $z -column 1
                          grid [entry $main.zc1$z    -width 3 -textvariable ::zc1($z)]    -row $z -column 2
                          grid [entry $main.zdist$z  -width 6 -textvariable ::zdist($z)]  -row $z -column 3
                          grid [entry $main.zc2$z    -width 3 -textvariable ::zc2($z)]    -row $z -column 4
                          grid [entry $main.zangle$z -width 8 -textvariable ::zangle($z)] -row $z -column 5
                          }
                 default {set ::zlabel($z)   [lindex $::tline($z) 0]
                          set ::zc1($z)      [lindex $::tline($z) 1]
                          set ::zdist($z)    [lindex $::tline($z) 2]
                          set ::zc2($z)      [lindex $::tline($z) 3]
                          set ::zangle($z)   [lindex $::tline($z) 4]
                          set ::zc3($z)      [lindex $::tline($z) 5]
                          set ::ztors($z)    [lindex $::tline($z) 6]
                          if {$::zlabel($z) == "X"} {set ::rb_dummy_atom($z) 1
                             } else {
                             set ::rb_dummy_atom($z) 0}
                          grid [checkbutton $main.d$z -variable ::rb_dummy_atom($z)]  -row $z -column 0
                          grid [entry $main.zlabel$z -width 3 -textvariable ::zlabel($z)] -row $z -column 1
                          grid [entry $main.zc1$z    -width 3 -textvariable ::zc1($z)]    -row $z -column 2
                          grid [entry $main.zdist$z  -width 6 -textvariable ::zdist($z)]  -row $z -column 3
                          grid [entry $main.zc2$z    -width 3 -textvariable ::zc2($z)]    -row $z -column 4
                          grid [entry $main.zangle$z -width 8 -textvariable ::zangle($z)] -row $z -column 5
                          grid [entry $main.zc3$z    -width 3 -textvariable ::zc3($z)]    -row $z -column 6
                          grid [entry $main.ztors$z  -width 6 -textvariable ::ztors($z)]  -row $z -column 7
                          }
          }
          ResizeScrollTable $location               
          
      }
}
proc RB_Zmat_Convert {args} {
     set bodytyp [RB_New_RBnum]
     puts "bodytyp = $bodytyp"
#     set bodytyp [expr [llength [RigidBodyList]] + 1]
     set atomlist ""
     for {set z 1} {$z <= [expr $::rb_linenum - 1]} {incr z} {
         set temp ""
         set temp "$::zlabel($z) $::zc1($z) $::zdist($z) $::zc2($z) $::zangle($z) $::zc3($z) $::ztors($z)"
         lappend atomlist $temp
     }
     puts $atomlist
     set precoordlist [zmat2coord $atomlist]

     #remove dummy atoms before transfer to Create Rigid Body procedure
     set coordnum 1
     set sitenum 0
     set coordlist ""
     foreach coord $precoordlist {
             if {$::rb_dummy_atom($coordnum) != 1} {lappend coordlist $coord; incr sitenum}
             incr coordnum
     }

     set ::rb_num 1
     set ::rb_matrix_num($bodytyp) 1
     set ::rb_coord_num($bodytyp,1) $sitenum
     set coordnum 0

     catch {array unset ::rb_x $bodytyp,1,*}
     catch {array unset ::rb_y $bodytyp,1,*}
     catch {array unset ::rb_z $bodytyp,1,*}

     foreach coord $coordlist {
             incr coordnum
             set ::rb_x($bodytyp,1,$coordnum) [lindex $coord 1]
             set ::rb_y($bodytyp,1,$coordnum) [lindex $coord 2]
             set ::rb_z($bodytyp,1,$coordnum) [lindex $coord 3]
     }
     destroy .cartesian
     NewBodyTypeWindow


#     $::rb_notebook raise [$::rb_notebook page 0]
#     set pane [$::rb_notebook getframe rb_body0]
#     set con2 $pane.con2

#     RB_Create_Cart $bodytyp $con2
     destroy .zmatrix

}