Examples

In this section, some basic usage examples of MELKIT are shown.

The Tolkit class is all you need!

Input file reading

'''
Basic object reading from input file.
'''

from melkit.toolkit import Toolkit

INPUT_FILE = './input_file.inp'

toolkit = Toolkit(INPUT_FILE)

# Read and show CVs file
for cv in toolkit.get_cv_list():
    print(cv)

# Read and show FLs in file
for fl in toolkit.get_fl_list():
    print(fl)

# Read and show CFs in file
for cf in toolkit.get_cf_list():
    print(cf)

Object manipulation

'''
Basic object editing from input file.
'''

from melkit.toolkit import Toolkit

INPUT_FILE = './input_file.inp'
EDF_FILE = './edf_file.inp'


toolkit = Toolkit(INPUT_FILE)

cv = toolkit.get_cv('CV001')

# Edit CV field
cv.update_field('NAME', 'my_volume')

# Update in file
toolkit.update_object(cv)

# You can also edit several objects at the same time!
other_cv = toolkit.get_cv('CV002')
other_cv.update_field('ALTITUDE', 7.5)

toolkit.update_objects([cv, other_cv])

Data visualization

'''
Basic EDF visualization from input file.
'''

from melkit.toolkit import Toolkit

INPUT_FILE = './input_file.inp'
EDF_FILE = './edf_file.inp'


toolkit = Toolkit(INPUT_FILE)

# Plot EDF values
toolkit.plot_edf(EDF_FILE)

# Get EDF vars registered
toolkit.get_edf_vars()

# Show last EDF values registered
toolkit.get_last_values_dict()

Auxiliary tools

'''
Some auxiliary tools.
'''

from melkit.toolkit import Toolkit

INPUT_FILE = './input_file.inp'

toolkit = Toolkit(INPUT_FILE)

cv = toolkit.get_cv('CV001')
fls = toolkit.get_fl_list()

# Remove file comments
toolkit.remove_comments(new_file=INPUT_FILE + '_no_comments')

# Get duplicated objects in list    
toolkit.get_duplicated(fls)

# Get available IDs from object list
toolkit.get_available_ids(fls)

# Get connections for a given CV
toolkit.get_fl_connections('CV001')
toolkit.get_connected_cvs('CV001')

# Recursively, obtain related CFs
for cf in toolkit.get_connected_cfs('FL001'):
    print(cf)

for cf in toolkit.get_connected_cfs('CF001'):
    print(cf)