Difference between revisions of "Com"

Latest revision as of 01:04, 19 October 2015

Redirect to:

Centroid

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-== Overview ==
+#REDIRECT [[Centroid]]
-[[COM]] is a small script that returns the value of the center of mass of your selection.  It also can translate the object of that selection to the origin.
-== Syntax ==
-<source lang="python">
-COM (selection=PyMOLSelection), [center=boolean]
-</source>
-== Examples ==
-<source lang="python">
-# get the COM of the polymer
-COM polymer
-# move some 'ligand' to the origin
-COM ligand, center=True
-</source>
-<source lang="python">
-# @AUTHOR: Jason Vertrees
-# Copyright (c) 2008, Jason Vertrees
-# All rights reserved.
-#
-# Redistribution and use in source and binary forms, with or without modification, are permitted provided that the following
-# conditions are met:
-#
-#     * Redistributions of source code must retain the above copyright notice, this list of conditions and the following
-#     * disclaimer.
-#     * Redistributions in binary form must reproduce the above copyright notice, this list of conditions and the following
-#     * disclaimer in the documentation and/or other materials provided with the distribution.
-#     * Neither the name of the <ORGANIZATION> nor the names of its contributors may be used to endorse or promote products derived
-#     * from this software without specific prior written permission.
-#
-# THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT
-# NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL
-# THE COPYRIGHT OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
-# (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS
-# INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE
-# OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-#
-# DATE  : 2008-09-26
-# REV   : 1
-# REQUIREMENTS: numpy
-from pymol import cmd
-from pymol import stored
-import numpy
-def COM(selection, center=False):
-        """
-        centerOfMass: get the center of mass of selection or move selection to the origin.
-        param: selection -- a valid PyMOL selection
-        param: center    -- (boolean) if (False) return the center of mass, else if (True) center the selection
-        returns: center of mass: [ xCOM, yCOM, zCOM ]
-        """
-        model = cmd.get_model(selection)
-        nAtom = len(model.atom)
-        COM = numpy.array([0.,0.,0.])
-        stored.curLoc = []
-        for a in model.atom:
-                COM += numpy.array(a.coord)
-                if ( center ):
-                        stored.curLoc.append( a.coord )
-        COM /= float(nAtom)
-        if ( center ):
-                stored.curLoc = (numpy.array(stored.curLoc) - COM).tolist()
-                cmd.alter_state(1, selection, "(x,y,z)=stored.curLoc.pop(0)")
-        return COM.tolist()
-cmd.extend("COM", COM)
-</source>
-===See Also===
-[[Center_Of_Mass]]
-[[Category:Script_Library|CenterOfMass]]
-[[Category:Structural_Biology_Scripts]]

Difference between revisions of "Com"

Latest revision as of 01:04, 19 October 2015

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