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−
== Author ==
+
{{Infobox script-repo
−
This pymol script is made by Troels Emtekær Linnet
+
|type      = script
 +
|filename  = rotkit.py
 +
|author    = [[User:Tlinnet|Troels E. Linnet]]
 +
|license  = BSD
 +
}}
  
 
== Introduction ==
 
== Introduction ==
 +
This script-kit is a collection of small script to be able to precisely to put a molecule (like a dye) where you want in relation to a protein.
  
 +
You can also create rotational states of a domain or simulate a dye freedom.
  
−
== Example of use ==
+
It simply makes the [[Object_Matrix | PyMOL TTT matrixes]], in a easy and user friendly way. The calls to the functions available in PyMOL, takes care of all the
 +
conversion of input and such.
  
−
=== The example dye Atto590.pdb file ===
+
If you are interested in this, you might also want to check out the PyMOL [[Chempy]] module that is included in PyMOL. It provides handy vector and matrix functions.
−
To be able to follow the examples, you need the dye molecule.
 
  
−
Can be downloaded here: [http://dl.dropbox.com/u/101911/pymol/Atto590.pdb Atto590.pdb]
+
=== Functions available in PyMOL ===
 +
* rotateline(Pos1,Pos2,degangle,molecule):
 +
*: "Pos1->Pos2" define a line whereabout "molecule" will be rotated "degangle" degrees
 +
*: '''rotateline Pos1=P513C_CA, Pos2=P513C_CB, degangle=5, molecule=Atto590'''
 +
*: '''rotateline Pos1=dyeatom87, Pos2=dyeatom85, degangle=10, molecule=Atto590'''
 +
* mutate(molecule,chain,resi,target="CYS",mutframe="1"):
 +
*: Mutate a /molecule//chain/resi into a target, and selecting most probable frame 1
 +
*: '''mutate 1HP1, chain=A, resi=515, target=CYS, mutframe=1'''
 +
* toline(Pos1,Pos2,atom,molecule,dist=1):
 +
*: Translate molecule atom, 1 angstrom away in the same direction Pos1->Pos2 specify
 +
*: '''toline Pos1=P513C_CA, Pos2=P513C_CB, atom=dyeatom87, molecule=Atto590, dist=3'''
  
−
=== The testrotkit.pml file ===
+
'''Available through rotkit.functionname'''
−
<source lang="python">
+
* printMat(matrix):
−
#-------------------------------------------------------------------------------
+
*: prints the TTT matrix in a readable format. (4X4)
−
# Name: rotkit.py
+
* getxyz(Sel):
−
# Purpose:     To rotate molecules easier in pymol
+
*: output is a list [x,y,z] in float. The input can be a list, a string(list) or a selection.
−
#
+
* vector(Sel1,Sel2):
−
# Author:     tlinnet
+
*: Finds the vector between points. Gets the xyz list from getxyz, so input can be anything.
−
#
+
* vectorstr(vector):
−
# Created:     30/08/2011
+
*: turn a vector in list format into string. No real function actually.
−
# Copyright:  (c) tlinnet 2011
+
* transmat(vector,dist=1):
−
# Licence:     Free
+
*: Makes a TTT translation matrix for according to the input vector. The vector is multiplied with dist.
−
#-------------------------------------------------------------------------------
+
* unitvector(vector):
 +
*: Make a vector a unitvector.  
 +
* radangle(angle):
 +
*: Convert degree to radians. Not that all input are assumed to be in degrees, and are converted automatically.
 +
* rotmat(angle,vectornorm,pointcoord):
 +
*: This function is the most important. That makes the TTT matrix that rotates a molecule around a normalized vector, which goes through a coordinate point.
 +
* crossprod(Vector1, Vector2):
 +
*: Makes a crossproduct between two vectors
 +
* crosspoint(Pos1, crossprod):
 +
*: Returns the endpoint for the Position plus the crossproduct vector. Suitable if one would like to rotate around a crossvector.
  
−
cd C:\Users\tlinnet\Documents\My Dropbox\Speciale\5NT-project\Mutant-construct\Distance-Plot
+
<gallery heights="240px" widths="340px">
−
import rotkit
+
Image:Rotkitex1.png|Place your dye how you want. You always get same ending position.
 +
Image:Rotkitex2.png|Mutate a residue through command line, and quickly put your dye there.
 +
</gallery>
  
−
#fetch 1HP1, async=0
+
== Example of use ==
−
load 1HP1.pdb
+
=== Example 1 - Make a rotation of domain ===
−
load Atto590.pdb
+
{{Template:PymolScriptRepoDownload|examples/rotkit_1.pml}}
−
 
+
<include src="https://raw.github.com/Pymol-Scripts/Pymol-script-repo/master/examples/rotkit_1.pml" highlight="python" />
−
### Get the names of the loaded objects
 
−
protname = cmd.get_names()[0]
 
−
molname = cmd.get_names()[1]
 
−
 
 
−
### Make the names we are going to use
 
−
protselectCB="%s and resi 308 and name CB"%protname
 
−
protnameselectCB="K308CB"
 
−
protselectCA="%s and resi 308 and name CA"%protname
 
−
protnameselectCA="K308CA"
 
−
molselect87="%s and id 87"%molname
 
−
molnameselect87="dyeatom87"
 
−
molselect85="%s and id 85"%molname
 
−
molnameselect85="dyeatom85"
 
−
 
 
−
### Make some selections
 
−
cmd.select("%s"%protnameselectCB,"%s"%protselectCB)
 
−
cmd.select("%s"%protnameselectCA,"%s"%protselectCA)
 
−
cmd.select("%s"%molnameselect85,"%s"%molselect85)
 
−
cmd.select("%s"%molnameselect87,"%s"%molselect87)
 
−
 
 
−
### Make nice representations
 
−
cmd.show_as("cartoon","%s"%protname)
 
−
cmd.show("sticks","byres %s"%protnameselectCB)
 
−
 
 
−
##### PART I: Use of functions #####
 
−
### This view will take you to the first part
 
−
set_view (\
 
−
    0.377224118,    0.880101919,  -0.288305759,\
 
−
    0.661396861,  -0.473919988,  -0.581338286,\
 
−
    -0.648268998,    0.028612033,  -0.760871351,\
 
−
    0.000000000,    0.000000000,  -56.408561707,\
 
−
    19.480533600,  34.572898865,    6.978204727,\
 
−
    46.615653992,  66.201446533,  -20.000001907 )
 
−
 
 
−
#### Just unhash each part for itself, as you continue through
 
−
#### The python mini shell is important, to get the return values of the functions
 
−
 
 
−
### To print a objects TTT matrix in a readable format
 
−
python
 
−
rotkit.printMat(cmd.get_object_matrix(molname))
 
−
python end
 
−
 
 
−
##### We want to move the dye to a desired location, and rotate it to a view we desire
 
−
##### First get the vector bewteen the dyeatom and the protein atom
 
−
##python
 
−
##diffvector = rotkit.vector("%s"%molselect87,"%s"%protnameselectCB)
 
−
##python end
 
−
##
 
−
##### Then move the dye
 
−
##python
 
−
##move = rotkit.transmat(diffvector)
 
−
##### print the matrix for fun
 
−
##rotkit.printMat(move)
 
−
##### Move the dye
 
−
##cmd.transform_selection("%s"%molname,move)
 
−
##python end
 
−
##
 
−
##### Now we want to displace the dye in the CA-CB bond direction
 
−
##python
 
−
##### First find the vector/direction to displace it in. From A -> B
 
−
##diffvector = rotkit.vector("%s"%protnameselectCA,"%s"%protnameselectCB)
 
−
##### Make the vector so its lenth is equal 1
 
−
##uvector = rotkit.unitvector(diffvector)[0]
 
−
##### Make the move translation matrix, and we multiply the matrix with 3, so it moves 3 Angstrom
 
−
##move = rotkit.transmat(uvector,3)
 
−
##### Print the matrix
 
−
##rotkit.printMat(move)
 
−
##### Displace it in the CA-CB direction
 
−
##cmd.transform_selection("%s"%molname,move)
 
−
##python end
 
−
##
 
−
##### Now we want to rotate it a single time. We convert 40 degress to radians
 
−
##### The input is the angle, the line to rotate around, and a point where the line goes through
 
−
##python
 
−
##CBxyz = rotkit.getxyz("%s"%protnameselectCB)[0]
 
−
##rmat = rotkit.rotmat(rotkit.radangle(40),uvector,CBxyz)
 
−
##rotkit.printMat(rmat)
 
−
##### Copy paste this line into pymol to see it manually
 
−
##cmd.transform_selection("%s"%molname,rmat)
 
−
##python end
 
−
##
 
−
##### We are not quite satisfied, we want to rotate it around its own bond
 
−
##### So we rotate in around its own 87-85 bonds
 
−
##python
 
−
##diffvector = rotkit.vector("%s"%molnameselect87,"%s"%molnameselect85)
 
−
##uvector = rotkit.unitvector(diffvector)[0]
 
−
##xyz85 = rotkit.getxyz("%s"%molnameselect85)[0]
 
−
##rmat = rotkit.rotmat(rotkit.radangle(10),uvector,xyz85)
 
−
##### Copy paste this line into pymol to see it manually
 
−
##cmd.transform_selection("%s"%molname,rmat)
 
−
##python end
 
−
##
 
−
##### Now, lets make a function that collects all these call in one function
 
−
##### We only want to define two positions that defines the line, the angle and the object to rotate
 
−
##python
 
−
##rotkit.rotateline("%s"%molnameselect87,"%s"%molnameselect85,180,"%s"%molname)
 
−
##python end
 
−
##### This is made as a pymol command as well. I first print the names that we should write manually in the consol
 
−
##print("rotateline Pos1=%s, Pos2=%s, degangle=15, molecule=%s"%(molnameselect87, molnameselect85, molname))
 
−
##
 
−
##### To illustate best, we create som copies of the dye
 
−
##python
 
−
##anglerange = range(90,360,90)
 
−
##for angle in anglerange:
 
−
## ### Make a suitable name for the new molecule
 
−
## molanglename="%s%s"%(molname,angle)
 
−
## ### Now make a copy
 
−
## cmd.create(molanglename,molname)
 
−
## ### Rotate the copy
 
−
## rotkit.rotateline("%s"%molnameselect87,"%s"%molnameselect85,angle,"%s"%molanglename)
 
−
##python end
 
−
##
 
−
####### End of PART I ####
 
−
####### PART II: More advanced functions #####
 
−
##### This view will take you to the second part
 
−
##set_view (\
 
−
##    0.723298192,    0.467510879,    0.508201897,\
 
−
##    0.371686131,  -0.883831143,    0.284063697,\
 
−
##    0.581970334,  -0.016570913,  -0.813038886,\
 
−
##    0.000000000,    0.000000000,  -76.609786987,\
 
−
##    11.790571213,  64.992294312,  20.803859711,\
 
−
##  -31.181428909,  184.401092529,  -20.000001907 )
 
−
##
 
−
##### We can fast mutate a protein. frame 1 is the most probable mutation
 
−
##python
 
−
##rotkit.mutate(protname, chain="A", resi=513, target="CYS", mutframe=1)
 
−
##python end
 
−
##### This is made as a pymol command as well. I first print the names that we should write manually in the consol
 
−
##print("mutate %s, chain=%s, resi=%s, target=CYS, mutframe=1"%(protname, "A", 515))
 
−
##
 
−
##### We now make some selections for this mutation
 
−
##protselectCBcys="%s and resi 513 and name CB"%protname
 
−
##protnameselectCBcys="P513C_CB"
 
−
##protselectCAcys="%s and resi 513 and name CA"%protname
 
−
##protnameselectCAcys="P513C_CA"
 
−
##cmd.select("%s"%protnameselectCBcys,"%s"%protselectCBcys)
 
−
##cmd.select("%s"%protnameselectCAcys,"%s"%protselectCAcys)
 
−
##
 
−
##### Now, lets make a function that collects all the commands to put on an atom on the same line defined by two points
 
−
##### The input is the two points that define the line, the atom of a molecule to be put on the line, and the distance to move
 
−
##python
 
−
##rotkit.toline(protnameselectCAcys,protnameselectCBcys,molnameselect87,molname,3)
 
−
##rotkit.rotateline(protnameselectCAcys,protnameselectCBcys,5,molname)
 
−
##rotkit.rotateline(molnameselect87,molnameselect85,10,molname)
 
−
##python end
 
−
##print("toline Pos1=%s, Pos2=%s, atom=%s, molecule=%s, dist=%s"%(protnameselectCAcys,protnameselectCBcys,molnameselect87,molname,3))
 
−
##print("rotateline Pos1=%s, Pos2=%s, degangle=5, molecule=%s"%(protnameselectCAcys, protnameselectCBcys, molname))
 
−
##print("rotateline Pos1=%s, Pos2=%s, degangle=10, molecule=%s"%(molnameselect87, molnameselect85, molname))
 
−
##
 
−
####### End of PART II ####
 
−
</source>
 
−
 
 
−
== rotkit.py ==
 
−
The code can be downloaded fast from here http://tinyurl.com/pymolrotkit <br />
 
−
# wget http://tinyurl.com/pymolrotkit
 
−
# mv pymolrotkit rotkit.py
 
−
 
 
−
<source lang="python">
 
−
#-------------------------------------------------------------------------------
 
−
# Name: rotkit.py  examples
 
−
# Purpose:      To rotate molecules easier
 
−
#
 
−
# Author:      tlinnet
 
−
#
 
−
# Created:    30/08/2011
 
−
# Copyright:  (c) tlinnet 2011
 
−
# Licence:    Free
 
−
#-------------------------------------------------------------------------------
 
−
 
 
−
 
 
−
from pymol import cmd
 
−
import math
 
−
 
 
−
def printMat(matrix):
 
−
print("%s %s %s %s \n%s %s %s %s \n%s %s %s %s \n%s %s %s %s"%(matrix[0],matrix[1],matrix[2],matrix[3],matrix[4],matrix[5],matrix[6],matrix[7],matrix[8],matrix[9],matrix[10],matrix[11],matrix[12],matrix[13],matrix[14],matrix[15]))
 
−
return None
 
−
 
 
−
def getxyz(Sel):
 
−
if type(Sel)==list and len(Sel)==3:
 
−
return Sel, "listXYZ"
 
−
if type(Sel)==str and Sel[0]=="[" and Sel[-1]=="]":
 
−
Selsplit = list(Sel[1:-1].split(","))
 
−
Selsplit = [float(x) for x in Selsplit]
 
−
return Selsplit, "strXYZ"
 
−
if type(Sel)==str:
 
−
pos = cmd.get_atom_coords(Sel)
 
−
return pos, "selXYZ"
 
−
 
 
−
def vector(Sel1,Sel2):
 
−
PosSel1 = getxyz(Sel1)[0]
 
−
PosSel2 = getxyz(Sel2)[0]
 
−
vectorcalc = [PosSel2[0]-PosSel1[0],PosSel2[1]-PosSel1[1],PosSel2[2]-PosSel1[2]]
 
−
return(vectorcalc)
 
−
 
 
−
def vectorstr(vector):
 
−
return("[%s,%s,%s]"%(vector[0],vector[1],vector[2]))
 
−
 
 
−
def transmat(vector,dist=1):
 
−
mat = [1,0,0,0,0,1,0,0,0,0,1,0,dist*vector[0],dist*vector[1],dist*vector[2],1]
 
−
return(mat)
 
−
 
 
−
def unitvector(vector):
 
−
vectorlen = math.sqrt(math.pow(vector[0],2)+math.pow(vector[1],2)+math.pow(vector[2],2))
 
−
vectordiv = [vector[0]/vectorlen, vector[1]/vectorlen, vector[2]/vectorlen]
 
−
return(vectordiv,vectorlen)
 
−
 
 
−
def radangle(angle):
 
−
return(math.radians(angle))
 
−
 
 
−
def rotmat(angle,vectornorm,pointcoord):
 
−
### From: http://inside.mines.edu/~gmurray/ArbitraryAxisRotation/ Section 6.2
 
−
u,v,w = vectornorm
 
−
a,b,c = pointcoord
 
−
makerotmat = [(math.pow(u,2)+(math.pow(v,2)+math.pow(w,2))*math.cos(angle)),
 
−
(u*v*(1-math.cos(angle))-w*math.sin(angle)),
 
−
(u*w*(1-math.cos(angle))+v*math.sin(angle)),
 
−
((a*(math.pow(v,2)+math.pow(w,2))-u*(b*v+c*w))*(1-math.cos(angle))+(b*w-c*v)*math.sin(angle)),
 
−
(u*v*(1-math.cos(angle))+w*math.sin(angle)),
 
−
(math.pow(v,2)+(math.pow(u,2)+math.pow(w,2))*math.cos(angle)),
 
−
(v*w*(1-math.cos(angle))-u*math.sin(angle)),
 
−
((b*(math.pow(u,2)+math.pow(w,2))-v*(a*u+c*w))*(1-math.cos(angle))+(c*u-a*w)*math.sin(angle)),
 
−
(u*w*(1-math.cos(angle))-v*math.sin(angle)),
 
−
(v*w*(1-math.cos(angle))+u*math.sin(angle)),
 
−
(math.pow(w,2)+(math.pow(u,2)+math.pow(v,2))*math.cos(angle)),
 
−
((c*(math.pow(u,2)+math.pow(v,2))-w*(a*u+b*v))*(1-math.cos(angle))+(a*v-b*u)*math.sin(angle)),
 
−
(0),(0),(0),(1),]
 
−
return(makerotmat)
 
  
−
def rotateline(Pos1,Pos2,degangle,molecule):
+
=== Example 2 - Simulate dye freedom ===
−
diffvector = vector(Pos1,Pos2)
+
{{Template:PymolScriptRepoDownload|examples/rotkit_2.pml}}
−
uvector = unitvector(diffvector)[0]
+
<include src="https://raw.github.com/Pymol-Scripts/Pymol-script-repo/master/examples/rotkit_2.pml" highlight="python" />
−
xyz = getxyz(Pos2)[0]
 
−
rmat = rotmat(radangle(float(degangle)),uvector,xyz)
 
−
cmd.transform_selection(molecule,rmat)
 
−
return(None)
 
−
cmd.extend("rotateline",rotateline)
 
  
−
def mutate(molecule,chain,resi,target="CYS",mutframe="1"):
+
=== Example 3 - Create distance distribution histogram ===
−
target = target.upper()
+
{{Template:PymolScriptRepoDownload|examples/rotkit_3.pml}}
−
cmd.wizard("mutagenesis")
+
<include src="https://raw.github.com/Pymol-Scripts/Pymol-script-repo/master/examples/rotkit_3.pml" highlight="python" />
−
cmd.do("refresh_wizard")
 
−
cmd.get_wizard().set_mode("%s"%target)
 
−
selection="/%s//%s/%s"%(molecule,chain,resi)
 
−
cmd.get_wizard().do_select(selection)
 
−
cmd.frame(str(mutframe))
 
−
cmd.get_wizard().apply()
 
−
cmd.set_wizard("done")
 
−
cmd.select("%s%s%s_%s"%(molecule,chain,resi,target),"byres %s"%(selection))
 
−
cmd.extend("mutate",mutate)
 
  
−
def toline(Pos1,Pos2,atom,molecule,dist=1):
+
=== Example 4 -  A tutorial file ===
−
dist = float(dist)
+
To understand how the functions works, read through the tutorial. Hash/Unhash "##" each step at the time to see the effect.
−
diffvector = vector(atom,Pos2)
+
To be able to follow the tutorial, you need the dye molecule, which is loaded from the Pymol-script-repository.
−
        move = transmat(diffvector)
 
−
        cmd.transform_selection("%s"%molecule,move)
 
−
diffvector = vector(Pos1,Pos2)
 
−
        uvector = unitvector(diffvector)[0]
 
−
        move = transmat(uvector,dist)
 
−
        cmd.transform_selection("%s"%molecule,move)
 
−
return(None)
 
−
cmd.extend("toline",toline)
 
−
</source>
 
  
 +
{{Template:PymolScriptRepoDownload|examples/rotkit_4.pml}}
 +
<include src="https://raw.github.com/Pymol-Scripts/Pymol-script-repo/master/examples/rotkit_4.pml" highlight="python" />
  
 
[[Category:Script_Library]]
 
[[Category:Script_Library]]
 
[[Category:ObjSel_Scripts]]
 
[[Category:ObjSel_Scripts]]
 +
[[Category:Pymol-script-repo]]

Latest revision as of 03:09, 28 March 2014

Type Python Script
Download rotkit.py
Author(s) Troels E. Linnet
License BSD
This code has been put under version control in the project Pymol-script-repo

Introduction

This script-kit is a collection of small script to be able to precisely to put a molecule (like a dye) where you want in relation to a protein.

You can also create rotational states of a domain or simulate a dye freedom.

It simply makes the PyMOL TTT matrixes, in a easy and user friendly way. The calls to the functions available in PyMOL, takes care of all the conversion of input and such.

If you are interested in this, you might also want to check out the PyMOL Chempy module that is included in PyMOL. It provides handy vector and matrix functions.

Functions available in PyMOL

  • rotateline(Pos1,Pos2,degangle,molecule):
    "Pos1->Pos2" define a line whereabout "molecule" will be rotated "degangle" degrees
    rotateline Pos1=P513C_CA, Pos2=P513C_CB, degangle=5, molecule=Atto590
    rotateline Pos1=dyeatom87, Pos2=dyeatom85, degangle=10, molecule=Atto590
  • mutate(molecule,chain,resi,target="CYS",mutframe="1"):
    Mutate a /molecule//chain/resi into a target, and selecting most probable frame 1
    mutate 1HP1, chain=A, resi=515, target=CYS, mutframe=1
  • toline(Pos1,Pos2,atom,molecule,dist=1):
    Translate molecule atom, 1 angstrom away in the same direction Pos1->Pos2 specify
    toline Pos1=P513C_CA, Pos2=P513C_CB, atom=dyeatom87, molecule=Atto590, dist=3

Available through rotkit.functionname

  • printMat(matrix):
    prints the TTT matrix in a readable format. (4X4)
  • getxyz(Sel):
    output is a list [x,y,z] in float. The input can be a list, a string(list) or a selection.
  • vector(Sel1,Sel2):
    Finds the vector between points. Gets the xyz list from getxyz, so input can be anything.
  • vectorstr(vector):
    turn a vector in list format into string. No real function actually.
  • transmat(vector,dist=1):
    Makes a TTT translation matrix for according to the input vector. The vector is multiplied with dist.
  • unitvector(vector):
    Make a vector a unitvector.
  • radangle(angle):
    Convert degree to radians. Not that all input are assumed to be in degrees, and are converted automatically.
  • rotmat(angle,vectornorm,pointcoord):
    This function is the most important. That makes the TTT matrix that rotates a molecule around a normalized vector, which goes through a coordinate point.
  • crossprod(Vector1, Vector2):
    Makes a crossproduct between two vectors
  • crosspoint(Pos1, crossprod):
    Returns the endpoint for the Position plus the crossproduct vector. Suitable if one would like to rotate around a crossvector.

  • Place your dye how you want. You always get same ending position.

  • Mutate a residue through command line, and quickly put your dye there.

Example of use

Example 1 - Make a rotation of domain

Download: examples/rotkit_1.pml
This code has been put under version control in the project Pymol-script-repo

<include src="https://raw.github.com/Pymol-Scripts/Pymol-script-repo/master/examples/rotkit_1.pml" highlight="python" />

Example 2 - Simulate dye freedom

Download: examples/rotkit_2.pml
This code has been put under version control in the project Pymol-script-repo

<include src="https://raw.github.com/Pymol-Scripts/Pymol-script-repo/master/examples/rotkit_2.pml" highlight="python" />

Example 3 - Create distance distribution histogram

Download: examples/rotkit_3.pml
This code has been put under version control in the project Pymol-script-repo

<include src="https://raw.github.com/Pymol-Scripts/Pymol-script-repo/master/examples/rotkit_3.pml" highlight="python" />

Example 4 - A tutorial file

To understand how the functions works, read through the tutorial. Hash/Unhash "##" each step at the time to see the effect. To be able to follow the tutorial, you need the dye molecule, which is loaded from the Pymol-script-repository.

Download: examples/rotkit_4.pml
This code has been put under version control in the project Pymol-script-repo

<include src="https://raw.github.com/Pymol-Scripts/Pymol-script-repo/master/examples/rotkit_4.pml" highlight="python" />

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