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

Class CVAngle

CV --+
     |
    CVAngle

A class to define angle collective variable. Note that due to numerical instability, cosine of the angle is used instead of radian.

Instance Methods

[hide private]

__init__(self, p0, p1, p2, width)

getMExpr(self, model, cvname)

Class Variables

[hide private]

cvangle_template = '\n# angle definition\n%(cvname)s_p0 = %(p0...

cvangle_grp_template = '\n# angle definition for group of atom...

Method Details

[hide private]

init(self, p0, p1, p2, width)
(Constructor)

Overrides: CV.__init__

getMExpr(self, model, cvname)

Overrides: CV.getMExpr

Class Variable Details

[hide private]

cvangle_template

Value:

'''
# angle definition
%(cvname)s_p0 = %(p0_atomsel)s;
%(cvname)s_p1 = %(p1_atomsel)s;
%(cvname)s_p2 = %(p2_atomsel)s;
%(cvname)s = angle_gid(%(cvname)s_p0, %(cvname)s_p1, %(cvname)s_p2);
# the width for %(cvname)s will be set to: %(width)s
'''

cvangle_grp_template

Value:

'''
# angle 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_v0 = min_image(%(cvname)s_g0 - %(cvname)s_g1);
%(cvname)s_v1 = min_image(%(cvname)s_g2 - %(cvname)s_g1);
%(cvname)s = angle(%(cvname)s_v0, %(cvname)s_v1);
...

Class CVAngle

__init__(self, p0, p1, p2, width) (Constructor)

getMExpr(self, model, cvname)

cvangle_template

cvangle_grp_template

init(self, p0, p1, p2, width)
(Constructor)