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

CV --+
     |
    CVrmsd_symm

rmsd collective variable

Instance Methods [hide private]
 
__init__(self, atomlist, xyz_coords_ref_list, width)
 
getMExpr(self, model, cvname)
Class Variables [hide private]
  cvrmsd_setup_template = '\n# setting up rmsd_symm with total o...
  cvrmsd_conf_template = '\n# rmsd_symm definition #%(confnum)s\...
  cvrmsd_template = '\n%(cvname)s = min( array( %(confs)s ));\np...
Method Details [hide private]

__init__(self, atomlist, xyz_coords_ref_list, width)
(Constructor)

 
Overrides: CV.__init__

getMExpr(self, model, cvname)

 
Overrides: CV.getMExpr

Class Variable Details [hide private]

cvrmsd_setup_template

Value:
'''
# setting up rmsd_symm with total of %(nconfs)s conformations
%(cvname)s_sel = %(atomlist)s;

'''

cvrmsd_conf_template

Value:
'''
# rmsd_symm definition #%(confnum)s
%(cvname)s_ref_%(confnum)s = array( %(xyz_ref)s );
%(cvname)s_%(confnum)s     = rmsd( %(cvname)s_ref_%(confnum)s, %(cvnam\
e)s_sel );
'''

cvrmsd_template

Value:
'''
%(cvname)s = min( array( %(confs)s ));
print ("%(cvname)s", %(cvname)s );
# the width for %(cvname)s will be set to: %(width)s
'''