Difference between revisions of "DynoPlot"

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===DESCRIPTION===
+
{{Infobox script-repo
 +
|type      = plugin
 +
|filename  = plugins/dynoplot.py
 +
|author    = [[User:Tmwsiy|Dan Kulp]]
 +
|license  = -
 +
}}
 +
== Introduction ==
 
This script was setup to do generic plotting, that is given a set of data and axis labels it would create a plot. Initially, I had it setup to draw the plot directly in the PyMol window (allowing for both 2D and 3D style plots), but because I couldn't figure out how to billboard CGO objects (Warren told me at the time that it couldn't be done) I took a different approach.  The plot now exists in it's own window and can only do 2D plots.  It is however interactive.  I only have here a Rama.(phi,psi) plot, but the code can be easily extended to other types of data.  For instance, I had this working for an energy vs distance data that I had generated by another script.
 
This script was setup to do generic plotting, that is given a set of data and axis labels it would create a plot. Initially, I had it setup to draw the plot directly in the PyMol window (allowing for both 2D and 3D style plots), but because I couldn't figure out how to billboard CGO objects (Warren told me at the time that it couldn't be done) I took a different approach.  The plot now exists in it's own window and can only do 2D plots.  It is however interactive.  I only have here a Rama.(phi,psi) plot, but the code can be easily extended to other types of data.  For instance, I had this working for an energy vs distance data that I had generated by another script.
  
Line 11: Line 17:
  
 
===SETUP===
 
===SETUP===
place the DynoPlot.py script into the appropriate startup directory then restart PyMol
+
Install from the plugins menu with ''Plugin > Manage Plugins > Install ...'' or just [[run]] the script.
 
 
==== LINUX old-style installation ====
 
 
 
$PYMOL_PATH/modules/pmg_tk/startup/
 
 
 
==== LINUX distutils installation ====
 
 
 
/usr/lib/pythonX.X/site-packages/pmg_tk/startup/
 
 
 
==== Windows ====
 
 
 
PYMOL_PATH/modules/pmg_tk/startup/ , where PYMOL_PATH on Windows is defaulted to C:/Program Files/DeLano Scientific/PyMol/start/
 
  
 
===NOTES / STATUS===
 
===NOTES / STATUS===
*Tested on Windows, PyMol version 0.97
+
*Tested on Linux, PyMol version 1.4
*This is an initial version, which needs some work. 
 
 
*Left, Right mouse buttons do different things; Right = identify data point, Left = drag data point around
 
*Left, Right mouse buttons do different things; Right = identify data point, Left = drag data point around
 
*Post comments/questions or send them to: dwkulp@mail.med.upenn.edu
 
*Post comments/questions or send them to: dwkulp@mail.med.upenn.edu
  
 
===USAGE===
 
===USAGE===
rama SELECTION
+
 
 +
rama [ sel [, name [, symbols [, filename ]]]]
  
 
===EXAMPLES===     
 
===EXAMPLES===     
*load pdb file 1ENV (download it or use the PDB loader plugin)
 
*select resi 129-136
 
*rama sel01
 
*rock  # the object needs to be moving in order for the angles to be updated.
 
  
===REFERENCES===
+
<source lang="python">
 
+
fetch 1ENV, async=0 # (download it or use the PDB loader plugin)
===SCRIPTS (DynoPlot.py)===
+
select sel01, resi 129-136
DynoPlot.py
+
rama sel01
<source lang="python">
+
rock  # the object needs to be moving in order for the angles to be updated.
#!/usr/bin/env python
+
</source>
###############################################
 
#  File:          DynoPlot.py
 
#  Author:        Dan Kulp
 
#  Creation Date: 8/29/05
 
#
 
#  Notes:
 
#  Draw plots that display interactive data.
 
#  Phi,Psi plot shown.
 
###############################################
 
 
 
 
 
from __future__ import division
 
from __future__ import generators
 
 
 
import os,math
 
import Tkinter
 
from Tkinter import *
 
import Pmw
 
import distutils.spawn # used for find_executable
 
import random
 
from pymol import cmd
 
 
 
try:
 
    import pymol
 
    REAL_PYMOL = True
 
except ImportError:
 
print "Nope"
 
 
 
canvas = None
 
init = 0
 
 
 
class SimplePlot(Tkinter.Canvas):
 
 
 
# Class variables
 
mark = 'Oval' # Only 'Oval' for now..
 
mark_size = 5
 
xlabels = []  # axis labels
 
ylabels = []
 
spacingx = 0   # spacing in x direction
 
spacingy = 0   
 
xmin = 0      # min value from each axis
 
ymin = 0
 
lastx = 0      # previous x,y pos of mouse 
 
lasty = 0
 
down  = 0      # flag for mouse pressed
 
item = (0,)   # items array used for clickable events
 
shapes = {}    # store plot data, x,y etc..
 
 
 
def axis(self,xmin=40,xmax=300,ymin=10,ymax=290,xint=290,yint=40,xlabels=[],ylabels=[]):
 
 
 
# Store variables in self object
 
self.xlabels = xlabels
 
self.ylabels = ylabels
 
self.spacingx = (xmax-xmin) / (len(xlabels) - 1)
 
self.spacingy = (ymax-ymin) / (len(ylabels) - 1)
 
self.xmin = xmin
 
self.ymin = ymin
 
 
 
# Create axis lines
 
self.create_line((xmin,xint,xmax,xint),fill="black",width=3)
 
self.create_line((yint,ymin,yint,ymax),fill="black",width=3)
 
 
 
# Create tick marks and labels
 
nextspot = xmin
 
for label in xlabels:
 
    self.create_line((nextspot, xint+5,nextspot, xint-5),fill="black",width=2)
 
    self.create_text(nextspot, xint-15, text=label)
 
    if len(xlabels) == 1:
 
nextspot = xmax
 
    else:
 
        nextspot += (xmax - xmin)/ (len(xlabels) - 1)
 
 
 
 
 
nextspot = ymax
 
    for label in ylabels:
 
    self.create_line((yint+5,nextspot,yint-5,nextspot),fill="black",width=2)
 
    self.create_text(yint-20,nextspot,text=label)
 
    if len(ylabels) == 1:
 
nextspot = ymin
 
    else:
 
        nextspot -= (ymax - ymin)/ (len(ylabels) - 1)
 
 
 
 
 
# Plot a point
 
def plot(self,xp,yp,meta):
 
 
# Convert from 'label' space to 'pixel' space
 
x = self.convertToPixel("X",xp)
 
y = self.convertToPixel("Y",yp)
 
 
 
if self.mark == "Oval":
 
    oval = self.create_oval(x-self.mark_size,y-self.mark_size,x+self.mark_size,y+self.mark_size,width=1,outline="black",fill="SkyBlue2")
 
 
 
    self.shapes[oval] = [x,y,0,xp,yp,meta]
 
 
 
 
 
# Repaint all points
 
def repaint(self):
 
for value in self.shapes.values():
 
x = value[0]
 
y = value[1]
 
self.create_oval(x-self.mark_size,y-self.mark_size,x+self.mark_size,y+self.mark_size,width=1,outline="black",fill="SkyBlue2")
 
 
 
# Convert from pixel space to label space
 
def convertToLabel(self,axis, value):
 
 
 
# Defaultly use X-axis info
 
label0  = self.xlabels[0]
 
label1  = self.xlabels[1]
 
spacing = self.spacingx
 
min    = self.xmin
 
 
 
# Set info for Y-axis use
 
if axis == "Y":
 
      label0    = self.ylabels[0]
 
      label1    = self.ylabels[1]
 
    spacing  = self.spacingy
 
    min      = self.ymin
 
 
 
pixel = value - min
 
label = pixel / spacing
 
label = label0 + label * abs(label1 - label0)
 
 
 
if axis == "Y":
 
label = - label
 
 
 
return label
 
 
 
# Converts value from 'label' space to 'pixel' space
 
def convertToPixel(self,axis, value):
 
 
 
# Defaultly use X-axis info
 
label0  = self.xlabels[0]
 
label1  = self.xlabels[1]
 
spacing = self.spacingx
 
min    = self.xmin
 
 
 
# Set info for Y-axis use
 
if axis == "Y":
 
      label0    = self.ylabels[0]
 
      label1    = self.ylabels[1]
 
    spacing  = self.spacingy
 
    min      = self.ymin
 
  
 +
Don't create callback object, use symbols by secondary structure and dump canvas as postscript file:
  
# Get axis increment in 'label' space
+
<source lang="python">
inc = abs(label1 - label0)
+
fetch 2x19, async=0
 
+
color yellow, chain A
# 'Label' difference from value and smallest label (label0)
+
color forest, chain B
diff = float(value - label0)
+
rama polymer, none, ss, /tmp/canvasdump.ps
+
rama ss H,    none, aa, /tmp/canvasdump_helix.ps
# Get whole number in 'label' space
+
rama ss S,    none, aa, /tmp/canvasdump_sheet.ps
whole = int(diff / inc)
 
 
 
# Get fraction number in 'label' space
 
part = float(float(diff/inc) - whole)
 
 
 
# Return 'pixel' position value
 
pixel = whole * spacing + part * spacing
 
 
 
# print "Pixel: %f * %f + %f * %f = %f" % (whole, spacing, part, spacing,pixel)
 
 
 
# Reverse number by subtracting total number of pixels - value pixels
 
if axis == "Y":
 
  tot_label_diff = float(self.ylabels[len(self.ylabels)- 1] - label0)
 
  tot_label_whole = int(tot_label_diff / inc)
 
  tot_label_part = float(float(tot_label_diff / inc) - tot_label_whole)
 
  tot_label_pix  = tot_label_whole * spacing + tot_label_part *spacing
 
 
 
  pixel = tot_label_pix - pixel
 
 
 
# Add min edge pixels
 
pixel = pixel + min
 
 
return pixel
 
 
 
 
# Print out which data point you just clicked on..
 
def pickWhich(self,event):
 
 
    # Find closest data point    
 
    x = event.widget.canvasx(event.x)
 
            y = event.widget.canvasx(event.y)
 
    spot = event.widget.find_closest(x,y)
 
 
 
    # Print the shape's meta information corresponding with the shape that was picked
 
    if spot[0] in self.shapes:
 
print "Residue(Ca): %s\n" % self.shapes[spot[0]][5][2]
 
 
 
 
 
        # Mouse Down Event
 
def down(self,event):
 
 
 
    # Store x,y position
 
    self.lastx = event.x
 
    self.lasty = event.y
 
 
 
    # Find the currently selected item
 
    x = event.widget.canvasx(event.x)
 
            y = event.widget.canvasx(event.y)
 
    self.item = event.widget.find_closest(x,y)
 
 
    # Identify that the mouse is down
 
    self.down  = 1
 
 
 
# Mouse Up Event
 
def up(self,event):
 
 
 
    # Get label space version of x,y
 
    labelx = self.convertToLabel("X",event.x)
 
    labely = self.convertToLabel("Y",event.y)
 
 
 
    # Convert new position into label space..
 
    if self.item[0] in self.shapes:
 
        self.shapes[self.item[0]][0] = event.x
 
        self.shapes[self.item[0]][1] = event.y
 
        self.shapes[self.item[0]][2] =  1
 
        self.shapes[self.item[0]][3] = labelx
 
        self.shapes[self.item[0]][4] = labely
 
 
 
    # Reset Flags
 
    self.item = (0,)
 
            self.down = 0
 
 
 
 
 
# Mouse Drag(Move) Event
 
def drag(self,event):
 
 
# Check that mouse is down and item clicked is a valid data point
 
if self.down and self.item[0] in self.shapes:
 
 
    self.move(self.item, event.x - self.lastx, event.y - self.lasty)
 
 
 
    self.lastx = event.x
 
    self.lasty = event.y
 
 
 
 
 
def __init__(self):
 
 
 
        self.menuBar.addcascademenu('Plugin', 'PlotTools', 'Plot Tools',
 
                                    label='Plot Tools')
 
        self.menuBar.addmenuitem('PlotTools', 'command',
 
                                'Launch Rama Plot',
 
                                label='Rama Plot',
 
                                command = lambda s=self: ramaplot())
 
 
 
 
 
def ramaplot(x=0,y=0,meta=[],clear=0):
 
    global canvas
 
    global init
 
 
 
    # If no window is open
 
    if init == 0:
 
        rootframe=Tk()
 
        rootframe.title(' Dynamic Angle Plotting ')
 
 
 
        canvas = SimplePlot(rootframe,width=320,height=320)
 
        canvas.bind("<Button-2>",canvas.pickWhich)
 
        canvas.bind("<Button-3>",canvas.pickWhich)
 
        canvas.bind("<ButtonPress-1>",canvas.down)
 
        canvas.bind("<ButtonRelease-1>",canvas.up)
 
        canvas.bind("<Motion>",canvas.drag)
 
        canvas.pack(side=Tkinter.LEFT,fill="both",expand=1)
 
        canvas.axis(xint=150,xlabels=[-180,-150,-120,-90,-60,-30,0,30,60,90,120,150,180],ylabels=[-180,-150,-120,-90,-60,-30,0,30,60,90,120,150,180])
 
        canvas.update()
 
init = 1
 
    else:
 
      canvas.plot(int(x), int(y),meta)
 
 
 
 
 
# New Callback object, so that we can update the structure when phi,psi points are moved.
 
class DynoRamaObject:
 
global canvas
 
 
 
def start(self,sel):
 
 
 
    # Get selection model
 
      model = cmd.get_model(sel)
 
    residues = ['dummy']
 
    resnames = ['dummy']
 
    phi = []
 
    psi = []
 
    dummy = []
 
    i = 0
 
 
 
            # Loop through each atom
 
    for at in model.atom:
 
 
 
# Only plot once per residue
 
    if at.chain+":"+at.resn+":"+at.resi not in residues:
 
        residues.append(at.chain+":"+at.resn+":"+at.resi)
 
        resnames.append(at.resn+at.resi)
 
        dummy.append(i)
 
        i += 1
 
 
 
            # Check for a null chain id (some PDBs contain this)
 
        unit_select = ""
 
        if at.chain != "":
 
    unit_select = "chain "+str(at.chain)+" and "
 
 
 
        # Define selections for residue i-1, i and i+1   
 
    residue_def = unit_select+'resi '+str(at.resi)
 
      residue_def_prev = unit_select+'resi '+str(int(at.resi)-1)
 
    residue_def_next = unit_select+'resi '+str(int(at.resi)+1)
 
 
 
    try:
 
# Store phi,psi residue definitions to pass on to plot routine
 
phi_psi = [
 
# Phi angles
 
  residue_def_prev+' and name C',
 
  residue_def+' and name N',
 
  residue_def+' and name CA',
 
  residue_def+' and name C',
 
# Psi angles
 
  residue_def+' and name N',
 
  residue_def+' and name CA',
 
  residue_def+' and name C',
 
    residue_def_next+' and name N']
 
 
 
          # Compute phi/psi angle
 
        phi = cmd.get_dihedral(phi_psi[0],phi_psi[1],phi_psi[2],phi_psi[3])
 
        psi = cmd.get_dihedral(phi_psi[4],phi_psi[5],phi_psi[6],phi_psi[7])
 
 
print "Plotting Phi,Psi: "+str(phi)+","+str(psi)    
 
        ramaplot(phi,psi,meta=phi_psi)
 
    except:
 
continue
 
 
 
 
 
def __call__(self):
 
 
 
    # Loop through each item on plot to see if updated
 
    for key,value in canvas.shapes.items():
 
dihedrals = value[5]
 
 
 
# Look for update flag...
 
if value[2]:
 
 
 
    # Set residue's phi,psi to new values
 
    print "Re-setting Phi,Psi: %s,%s" % (value[3],value[4])    
 
    cmd.set_dihedral(dihedrals[0],dihedrals[1],dihedrals[2],dihedrals[3],value[3])    
 
    cmd.set_dihedral(dihedrals[4],dihedrals[5],dihedrals[6],dihedrals[7],value[4])    
 
 
 
    value[2] = 0
 
 
 
 
 
# The wrapper function, used to create the Ploting window and the PyMol callback object    
 
def rama(sel):
 
rama = DynoRamaObject()
 
rama.start(sel)
 
cmd.load_callback(rama, "DynoRamaObject")
 
cmd.zoom("all")
 
 
 
 
 
# Extend these commands
 
cmd.extend('rama',rama)    
 
cmd.extend('ramaplot',ramaplot)
 
 
 
 
</source>
 
</source>
 
===ADDITIONAL RESOURCES===
 
 
 
  
 
[[Category:Script_Library|DynoPlot]]
 
[[Category:Script_Library|DynoPlot]]
 
[[Category:Structural_Biology_Scripts|DynoPlot]]
 
[[Category:Structural_Biology_Scripts|DynoPlot]]
 +
[[Category:Pymol-script-repo]]

Latest revision as of 10:13, 15 January 2012

Type PyMOL Plugin
Download plugins/dynoplot.py
Author(s) Dan Kulp
License -
This code has been put under version control in the project Pymol-script-repo

Introduction

This script was setup to do generic plotting, that is given a set of data and axis labels it would create a plot. Initially, I had it setup to draw the plot directly in the PyMol window (allowing for both 2D and 3D style plots), but because I couldn't figure out how to billboard CGO objects (Warren told me at the time that it couldn't be done) I took a different approach. The plot now exists in it's own window and can only do 2D plots. It is however interactive. I only have here a Rama.(phi,psi) plot, but the code can be easily extended to other types of data. For instance, I had this working for an energy vs distance data that I had generated by another script.

This script will create a Phi vs Psi(Ramachandran) plot of the selection given. The plot will display data points which can be dragged around Phi,Psi space with the corresponding residue's Phi,Psi angles changing in the structure (PyMol window).

IMAGES

SETUP

Install from the plugins menu with Plugin > Manage Plugins > Install ... or just run the script.

NOTES / STATUS

  • Tested on Linux, PyMol version 1.4
  • Left, Right mouse buttons do different things; Right = identify data point, Left = drag data point around
  • Post comments/questions or send them to: dwkulp@mail.med.upenn.edu

USAGE

rama [ sel [, name [, symbols [, filename ]]]]

EXAMPLES

fetch 1ENV, async=0 # (download it or use the PDB loader plugin)
select sel01, resi 129-136
rama sel01
rock   # the object needs to be moving in order for the angles to be updated.

Don't create callback object, use symbols by secondary structure and dump canvas as postscript file:

fetch 2x19, async=0
color yellow, chain A
color forest, chain B
rama polymer, none, ss, /tmp/canvasdump.ps
rama ss H,    none, aa, /tmp/canvasdump_helix.ps
rama ss S,    none, aa, /tmp/canvasdump_sheet.ps