pytraj.CpptrajState

class pytraj.CpptrajState

Bases: object

CpptrajState hold all data per cpptraj run. This class is for internal use. Check example

Examples

>>> import pytraj as pt
>>> text = '''
parm tz2.parm7
trajin tz2.nc
rms
distance :2 :3
'''
>>> state = pt.load_cpptraj_state(text)
>>> state.run()
CpptrajState, include:
<datasetlist: 3 datasets>
>>> print(state.data[1])
<pytraj.datasets.DatasetDouble: size=101, key=RMSD_00001>
values:
[  2.43182129e-07   4.01623189e+00   6.41421043e+00 ...,   8.27504991e+00
   8.19405473e+00   7.77917637e+00]
>>> print(state.data.keys())
['tz2.parm7', 'RMSD_00001', 'Dis_00002']

Attributes

data
datafilelist
datasetlist

Methods

compute
run
compute(self)
data
datafilelist

datafilelist: pytraj.datafiles.datafiles.DataFileList

datasetlist

datasetlist: pytraj.datasets.c_datasetlist.DatasetList

run(self)