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

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
'''

Class CVrmsd_symm

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

getMExpr(self, model, cvname)

cvrmsd_setup_template

cvrmsd_conf_template

cvrmsd_template

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