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

[frames] | no frames]

Class CVwhim

CV --+
     |
    CVwhim

whim collective variable

Instance Methods

__init__(self, atomlist, eigval, width)

getMExpr(self, model, cvname)

Class Variables

cvwhim_template = '\n#whim definition\n%(cvname)s_sel = %(ato...

Method Details

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

Overrides: CV.__init__

getMExpr(self, model, cvname)

Overrides: CV.getMExpr

Class Variable Details

cvwhim_template

Value:

'''
#whim definition
%(cvname)s_sel  = %(atomlist)s;
%(cvname)s_whim = whim(%(cvname)s_sel, mass(%(cvname)s_sel));
%(cvname)s = %(cvname)s_whim[%(eigval)i];
print ("%(cvname)s", %(cvname)s);
# the width for %(cvname)s will be set to: %(width)s
'''