In [1]:

    

#reload(sys.modules['SCF'])
from SCF import SCF
from Molecule import Molecule
import sys
water = Molecule('Molecules/wat.mol')
meth  = Molecule('Molecules/meth.mol',units='angstrom')
Ox = Molecule('Molecules/O.mol')
ethane = Molecule('Molecules/ethane.mol',units='angstrom')
from visual import *
from atomicParam import *


    

In [3]:

    

res = SCF(water)
res.SCFEnergy


    

    
Out[3]:





-74.942079928192314

In [8]:

    

res = SCF(meth,basis="6-31++G")
res.SCFEnergy


    

    
Out[8]:





-40.181210724721197

In [20]:

    

res.orbList[11].qnums


    

    
Out[20]:





(0, 2, 0)

In [7]:

    

from RotationalParam import RotationalParam
meth.toBohr()
#rot = RotationalParam(ethane.cartMatrix,ethane.atomType)
#ethane.cartMatrix = rot.cartMatrix
meth.cartMatrix


    

    
Out[7]:





array([[ 0.        ,  0.        ,  0.        ],
       [ 1.17881116,  1.17881116,  1.17881116],
       [-1.17881116, -1.17881116,  1.17881116],
       [-1.17881116,  1.17881116, -1.17881116],
       [ 1.17881116, -1.17881116, -1.17881116]])

In [ ]:

    

from renderMolecule import renderMolecule
cA = [ethane.cartMatrix]
c[3].apply(renderMolecule(cA,ethane))


    

In [12]:

    

import matplotlib.pyplot as plt
import numpy as np
%matplotlib inline


    

In [2]:

    

for idx,i in enumerate(water.cartMatrix):
    col = tuple(getAtomColor(water.atomType[idx])[0:3])
    print col
    rad = getAtomRadius(water.atomType[idx])
    sphere(pos = i, radius = rad,color=col)


    

    




(1, 0, 0)
(1.5, 1.5, 1.5)
(1.5, 1.5, 1.5)

In [3]:

    

import numpy
numpy.set_printoptions(linewidth=200)


    

In [ ]: