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)¶