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

Class CVDihedral

CV --+
     |
    CVDihedral

A class to define dihedral collective variable. Note that this collective variable is a two dimensional one. The first element is the cosine of the dihedral, and the second element is the sine of the dihedral angle.

Instance Methods

[hide private]

__init__(self, p0, p1, p2, p3, width, wall, floor)

getMExpr(self, model, cvname)

Class Variables

[hide private]

cvdihedral_template = '\n# dihedral definition\n%(cvname)s_p0 ...

cvdihedral_grp_template = '\n# dihedral definition for group o...

Method Details

[hide private]

init(self, p0, p1, p2, p3, width, wall, floor)
(Constructor)

Overrides: CV.__init__

getMExpr(self, model, cvname)

Overrides: CV.getMExpr

Class Variable Details

[hide private]

cvdihedral_template

Value:

'''
# dihedral definition
%(cvname)s_p0 = %(p0_atomsel)s;
%(cvname)s_p1 = %(p1_atomsel)s;
%(cvname)s_p2 = %(p2_atomsel)s;
%(cvname)s_p3 = %(p3_atomsel)s;
%(cvname)s = dihedral_gid(%(cvname)s_p0, %(cvname)s_p1, %(cvname)s_p2,
 %(cvname)s_p3);
...

cvdihedral_grp_template

Value:

'''
# dihedral definition for group of atoms
%(cvname)s_g0 = center_of_mass ( %(p0_atomsel)s);
%(cvname)s_g1 = center_of_mass ( %(p1_atomsel)s);
%(cvname)s_g2 = center_of_mass ( %(p2_atomsel)s);
%(cvname)s_g3 = center_of_mass ( %(p3_atomsel)s);

%(cvname)s_v0 = min_image(%(cvname)s_g1 - %(cvname)s_g0);
...

Class CVDihedral

__init__(self, p0, p1, p2, p3, width, wall, floor) (Constructor)

getMExpr(self, model, cvname)

cvdihedral_template

cvdihedral_grp_template

init(self, p0, p1, p2, p3, width, wall, floor)
(Constructor)