Esempio n. 1
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 def takeStep(self, coords, **kwargs):
     """
     take a random orientational step
     """
     c = coords[self.srange]
     for x in c.reshape(old_div(c.size, 3), 3):
         rotations.takestep_aa(x, self.stepsize)
Esempio n. 2
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 def takeStep(self, coords, **kwargs):
     """
     take a random orientational step
     """
     c = coords[self.srange]        
     for x in c.reshape(c.size/3,3):
         rotations.takestep_aa(x, self.stepsize)
Esempio n. 3
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 def orientational_step(self, coords):
     """
     take a random orientational step
     """
     nmol = len(coords) / 2 / 3
     maxtheta = self.getOStep()
     for j in range(nmol):
         rot.takestep_aa( coords[3*nmol + 3*j : 3*nmol + 3*j + 3], maxtheta )
Esempio n. 4
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def rotate(stepsize, coords, indices=None):
    """uniform random rotation of angle axis vector

    Parameters
    ----------
    coords : array like x(:,3)
       coordinates
    indices : list, optional
       list of coordinates to displace, None for all coordinates in array

    """
    if indices:
        for i in indices:
            rotations.takestep_aa(coords[i], stepsize)
        return

    for x in coords:
        rotations.takestep_aa(x, stepsize)
Esempio n. 5
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def rotate(stepsize, coords, indices=None):
    """uniform random rotation of angle axis vector

    Parameters
    ----------
    coords : array like x(:,3)
       coordinates
    indices : list, optional
       list of coordinates to displace, None for all coordinates in array

    """
    if indices:
        for i in indices:
            rotations.takestep_aa(coords[i], stepsize)
        return

    for x in coords:
        rotations.takestep_aa(x, stepsize)