sportran.i_o.read_tablefile.TableFile

class sportran.i_o.read_tablefile.TableFile(data_file, select_ckeys=None, **kwargs)

Bases: object

A table-style file that can be read in blocks.

Example:

jfile = TableFile(data_file) jfile.read_datalines(NSTEPS=100, select_ckeys=[‘Step’, ‘Temp’, ‘flux’]) print(jfile.data)

Variables (columns) are organized into a dictionary according to the column headers. LAMMPS-style vector variables header are grouped together (only if group_vector = True). If the name starts with “c_” or “v_”, this is stripped away.

e.g. c_flux[0] c_flux[1] c_flux[2] –> placed in ‘flux0’ key

Comments lines are ignored.

The input file should look like this:

# COMMENT LINE # COMMENT LINE # COMMENT LINE Step Temp TotEng Press c_flux[1] c_flux[2] c_flux[3] c_stress[1] c_stress[2] 0 257.6477 -1085.7346 -1944.803 -129.20254 124.70804 -200.42864 -64.236389 -134.0399 1 247.37505 -1085.734 -1909.333 -133.77141 124.25897 -103.27461 -61.022597 -83.17237 2 238.37359 -1087.9214 -1874.56 -138.58616 115.84038 -5.7728078 -58.471318 -74.51758 etc.

__init__(data_file, select_ckeys=None, **kwargs)

LAMMPS_Current(data_file, select_ckeys, **kwargs)

**kwargs:

group_vectors [default: True] GUI [default: False] print_elapsed [default: True]

Methods

__init__(data_file[, select_ckeys])	LAMMPS_Current(data_file, select_ckeys, **kwargs)
gotostep(start_step)	Go to the start_step-th line in the time series (assumes step=1). start_step = -1 --> ignore, continue from current step 0 --> go to start step N --> go to N-th step.
read_datalines([NSTEPS, start_step, ...])	Read NSTEPS steps of file, starting from start_step, and store only the selected ckeys. INPUT: NSTEPS -> number of steps to read (default: 0 -> reads all the file) start_step = -1 -> continue from current step (default) 0 -> go to start step N -> go to N-th step select_ckeys -> an array with the column keys you want to read (see all_ckeys for a list) max_vector_dim -> when reading vectors read only this number of components (None = read all components) even_NSTEPS -> round the number of steps to an even number (default: True) OUTPUT: data -> a dictionary with the selected-column steps.

gotostep(start_step)

Go to the start_step-th line in the time series (assumes step=1). start_step = -1 –> ignore, continue from current step

0 –> go to start step N –> go to N-th step

read_datalines(NSTEPS=0, start_step=- 1, select_ckeys=None, max_vector_dim=None, even_NSTEPS=True)

Read NSTEPS steps of file, starting from start_step, and store only the selected ckeys. INPUT:

NSTEPS -> number of steps to read (default: 0 -> reads all the file) start_step = -1 -> continue from current step (default)

0 -> go to start step N -> go to N-th step

select_ckeys -> an array with the column keys you want to read (see all_ckeys for a list) max_vector_dim -> when reading vectors read only this number of components (None = read all components) even_NSTEPS -> round the number of steps to an even number (default: True)

OUTPUT:

data -> a dictionary with the selected-column steps