Package schrodinger :: Package application :: Package desmond :: Module meta :: Class CVrmsd

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Class CVrmsd

CV --+
     |
    CVrmsd

rmsd collective variable

Instance Methods

__init__(self, atomlist, xyz_coords_ref, width)

getMExpr(self, model, cvname)

Class Variables

cvrmsd_template = '\n# rmsd definition\n%(cvname)s_sel = %(ato...

Method Details

init(self, atomlist, xyz_coords_ref, width)
(Constructor)

Overrides: CV.__init__

getMExpr(self, model, cvname)

Overrides: CV.getMExpr

Class Variable Details

cvrmsd_template

Value:

'''
# rmsd definition
%(cvname)s_sel = %(atomlist)s;
%(cvname)s_ref = array( %(xyz_ref)s );
%(cvname)s = rmsd( %(cvname)s_ref,  %(cvname)s_sel );
print ("%(cvname)s", %(cvname)s);
# the width for %(cvname)s will be set to: %(width)s
'''