In [1]:

    

import sasmol.system as system


    

In [2]:

    

molecule = system.Molecule('hiv1_gag.pdb')


    

    




reading filename:  hiv1_gag.pdb
num_atoms =  6730
>>> found  1  model(s) or frame(s)
finished reading frame =  1

In [3]:

    

molecule.natoms()


    

    
Out[3]:





6730

In [4]:

    

molecule.number_of_frames()


    

    
Out[4]:





1

In [5]:

    

frame = 0


    

In [6]:

    

molecule.calculate_center_of_mass(frame)


    

    
Out[6]:





array([ -6.79114736, -23.71577133,   8.06558513])

In [7]:

    

molecule.translate(frame,[88.3, 19.6, 14.7],point=True)


    

In [8]:

    

molecule.calculate_center_of_mass(frame)


    

    
Out[8]:





array([ 88.3,  19.6,  14.7])

In [9]:

    

molecule.rotate(frame,'x',45*3.1515927/180.0)


    

In [10]:

    

molecule.calculate_center_of_mass(frame)


    

    
Out[10]:





array([ 88.3       ,   3.40417778,  24.26234889])

In [11]:

    

molecule.calculate_principle_moments_of_inertia(frame)


    

    
Out[11]:





(array([  1.30834716e+07,   1.91993314e+08,   1.85015201e+08]),
 array([[-0.08711655, -0.97104917,  0.22242802],
        [-0.9670572 ,  0.13604234,  0.21515775],
        [ 0.23918838,  0.19635682,  0.95091162]]),
 array([[  1.90290278e+08,  -1.54065145e+07,   2.25205595e+06],
        [ -1.54065145e+07,   2.43538600e+07,   3.99557354e+07],
        [  2.25205595e+06,   3.99557354e+07,   1.75447849e+08]]))

In [12]:

    

molecule.write_pdb('rotated_hiv1_gag.pdb',frame,'w');