# graph-drag.tcl
#
# Show a graph with value based on vmd frame number.
# Clicks and drags in graph window move trajectory.
#
# To demo:
# 1. vmd -e graph-drag.tcl
# 2. demo_graph_drag
#   (makes a trajectory of a rotating molecule
#      and a sample data set)
# 3. In "Animate" window, click 'Forward' button.
# 4. Click and drag on graph window to move in trajectory.
# 
# To use:
# 1. replace "make_data" proc with one that puts useful data in y_cache
# 2. Adjust "mult" and y-scale labels to fit your data set. 
# 3. Run with: make_data, start_graph 
#
# Still needs: auto scaling, reasonable interface, etc.
#
# Barry Isralewitz   May 2002 

set graphWindowTitle "Sample graph"
set graphTitle "Value based on cos(frame #) "
set graphXlabel "Extension (Angstroms)"
set graphYlabel "Force (pN)"

set c_width 400
set c_height 310
set x_axis 40
set y_axis 30
set mult 4.8400 
set prev_frame -1


proc make_data { {molid top} } {
      global y_cache x_cache

      if {! [string compare $molid top]} {
        set molid [molinfo top]
      }
      set numframes [molinfo $molid get numframes]
      set Pi 3.1415927
      for {set i 0} {$i <= $numframes} {incr i} {
         set x_cache($i) [expr $i]
         set y_cache($i) [expr 5 + (22.50 * (1 + cos (2* $Pi* ($i+0.0)/$numframes )) )]
      } 
 
}





proc clear_graph {} {
global g c_width c_height x_axis y_axis prev_frame graph_flag 
destroy $g.c
destroy $g
show_graph
set graph_flag 1
}




proc graph_update {name index op} {
    # name == vmd_frame
    # index == molecule id of the newly changed frame
    # op == w
    global g
    global y_cache x_cache graph_flag
    global  prev_frame
    #puts "in graph"
    if {$graph_flag == 1} {
    ## get the new frame number
    # Tcl doesn't yet have it, but VMD does ...
    set molid 0
    #puts "further"
    set current_frame [molinfo 0 get frame]
    #puts "still."
    #puts "Updating graph, frame $current_frame, prev_frame $prev_frame"

  #  set y_cache($frame) 9



    
    # see if the force data exists in the cache

    if {[info exists y_cache($current_frame)]} {
        #puts "info exists for frame $current_frame"
	#draw from prev_frame to current_frame  
	if {$prev_frame == -1} {
	    #puts "drawing first dot"
	    draw_dot  $current_frame
	} else          {
	    #puts "drawing non-first dot"
	    erase_dot 
	    graph_from  $prev_frame $current_frame
	    draw_dot $current_frame
	}

	#display update 
        
    } else {
	

	#display update 
	puts "Info expected not seen in frame $current_frame, reset prev_frame to 0"
	set prev_frame 0
    }

    set prev_frame $current_frame
    #puts "set prev_frame to $prev_frame"
    return
}
}



   

proc show_graph {} {

global g c_width c_height x_axis y_axis prev_frame graph_flag graphWindowTitle graphTitle graphXlabel graphYlabel
    set graph_flag 1

   #create the graph

    set g [toplevel .vmd-data-graph]
    wm title $g $graphWindowTitle
    wm minsize $g 50 50
    wm maxsize $g 800 800
    
    
    label $g.title -text $graphTitle 
    label $g.xlabel -text $graphXlabel 
    label $g.ylabel -text $graphYlabel 

    canvas $g.c  -width $c_width -height $c_height
    pack $g.title $g.c

 
    #draw graph
    $g.c create line $x_axis   [expr $c_height - $y_axis]  [expr $c_width - 20] [expr $c_height - $y_axis] 
    $g.c create line $x_axis [expr $c_height - $y_axis]  $x_axis 20
    $g.c create text 35 [expr $c_height - (-20 + $y_axis)] -text "     0" -anchor se
  $g.c create text 35 [expr $c_height - (121 + $y_axis)] -text "25" -anchor se
  $g.c create text 35 [expr $c_height - (242+ $y_axis)] -text "50" -anchor se
$g.c create text 2 [expr $c_height - (265+ $y_axis)] -text "F(pN)" -anchor sw
$g.c create text [expr $x_axis+  150] [expr $c_height - (-20 + $y_axis)] -text "150" -anchor s
$g.c create text [expr $x_axis  + 300] [expr $c_height - (-20 + $y_axis)] -text "300" -anchor s
$g.c create text [expr $x_axis  + 335] [expr $c_height - (-28 + $y_axis)] -text "ext (A)" -anchor s

    bind $g.c <ButtonPress>  [namespace code {PressedCanvas %x %y %s}]
    bind $g.c <B1-Motion>  [namespace code {PressedCanvas %x %y %s}]
}


proc PressedCanvas {x y shiftState} {
    global  x_axis 
    set animFrame [expr $x - $x_axis]
    if {$animFrame >= 0} { 
	animate goto $animFrame
    }
}

proc start_graph { {molid top} } {

    if {! [string compare $molid top]} {
      set molid [molinfo top]
    }
    global g x_axis y_axis c_height c_width mult 
    global y_cache x_cache vmd_frame prev_frame
    global graphWindowTitle
  
    #puts "just globalled"
    show_graph
    #create the graph
   
    #set g [toplevel .vmd-data-graph]
    #wm title $g $graphWindowTitle 
    

    
    set prev_frame  -1

    make_data

    # set a trace to detect when an animation frame changes
    trace vdelete vmd_frame($molid) w graph_update
    trace variable vmd_frame($molid) w graph_update
    puts "tracing this:"
    puts [trace vinfo vmd_frame($molid)]
    puts "just traced for mol $molid"
    return
}
# when the frame changes, trace calls this function




proc graph_from {prev_frame current_frame} {
    
    global y_cache x_cache x_axis y_axis g c_width c_height mult
    #puts "in graph from, for $prev_frame to $current_frame"




    #puts $current_frame
    if {$prev_frame == -1} {
    #do nothing right now
    } else {
	set prev_plot_frame  $prev_frame


        set diff [expr abs($current_frame - $prev_frame)] 

	set add [expr ($current_frame - $prev_frame) / abs ( $current_frame - $prev_frame)]


	set pos $prev_frame

        #puts "start for"
	if {$diff == 1} {
	    for {set i 1} {$i <= $diff} {incr i} {

                set y_data ($y_cache($pos))
		set x_data ($x_cache($pos))
		#puts "pos is $pos"
		set pos [expr $pos + $add]
		set prev_y [expr  -($y_axis) + $c_height -  $mult * ($y_cache($prev_plot_frame))]
		set cur_y [expr -($y_axis) + $c_height -   $mult * ($y_cache($pos) )]    
	
    
   
    
		set prev_x [expr $x_axis + $x_cache($prev_plot_frame)] 
		
		set cur_x [expr $x_axis + $x_cache($pos)] 
		#puts "report from:"
		#puts "pos is $pos, i is $i, prev_y = $prev_y, cur_y = $cur_y, prev_x = $prev_x , cur_x = $cur_x\n Real x is $x_data, real y is $y_data"
		$g.c create line $prev_x $prev_y $cur_x $cur_y 
	
		set $prev_plot_frame  $pos
	
	}

	}

    }



    return
    
}
 
proc draw_dot {the_frame} {
    global g
    global y_cache x_cache
    global mult c_width c_height
    global  x_axis y_axis dot vert_line
  
 
   set data  $y_cache($the_frame)
    
    set y [expr -($y_axis) + $c_height -   $mult * ($y_cache($the_frame) )]
    
    set x [expr $x_axis + $x_cache($the_frame)] 
    
    #puts "drawing dot for frame $the_frame,  x= $x, y = $y)"

    set dotsize 2

    set vert_line [ $g.c create rectangle  [expr $x ]  [expr $c_height - $y_axis] [expr $x ]  20 -width 1 -outline red -fill blue]

    set dot [ $g.c create rectangle  [expr $x - $dotsize]  [expr $y  - $dotsize]  	[expr $x + $dotsize]       [expr $y + $dotsize] -width 2 -outline red]
    #puts "dot drawn"
}

proc hide_graph {} {
    global g graph_flag
    set graph_flag 0
#hide graph and stop watch
    destroy $g.c
    destroy $g
    trace vdelete vmd_frame(0) w graph_update
}


proc erase_dot {} {
 global g y_cache dot vert_line mult
    #puts "erasing dot"

    $g.c delete $dot
    $g.c delete $vert_line
    #puts "erased"    
}



proc demo_traj {numframes } {
  #set molid [mol load pdb alanin.pdb ]
  set molid [mol pdbload 1bpt ]
  set sel [atomselect $molid "all"]
  set rot [expr 360.0/$numframes]
  for {set i 1} {$i < $numframes} {incr i} {
   animate goto 0
   display update
   animate dup $molid
   animate goto $i
   display update
   $sel move [transaxis y [expr $i * $rot] ]
   #just to provide user feedback on progress...
   display update
 }
} 

# a button box for graph window hide/refresh 
# Create the window
set f [toplevel .favorite_actions]
wm title $f "Graph commands"

set i 0
button $f.b$i -text {refresh graph} -command {clear_graph}

incr i
button $f.b$i -text {hide graph} -command {hide_graph}

# arrange them
for {set j 0} {$j <= $i} {incr j} {
  pack $f.b$j 
}
proc demo_graph_drag {} {
	demo_traj 300
	make_data 
	start_graph
        animate goto 0
}