#!/usr/bin/env python3
"""Module containing the HelParStiffness class and the command line interface."""
from pathlib import Path
from typing import Optional
import matplotlib.pyplot as plt
import numpy as np
import pandas as pd
from biobb_common.generic.biobb_object import BiobbObject
from biobb_common.tools.file_utils import launchlogger
from biobb_dna.utils.common import _from_string_to_list
from biobb_dna.utils.loader import load_data
[docs]
class BPStiffness(BiobbObject):
"""
| biobb_dna BPStiffness
| Calculate stiffness constants matrix between all six helical parameters for a single base pair step.
| Calculate stiffness constants matrix between all six helical parameters for a single base pair step.
Args:
input_filename_shift (str): Path to csv file with data for helical parameter 'shift'. File type: input. `Sample file <https://raw.githubusercontent.com/bioexcel/biobb_dna/master/biobb_dna/test/data/stiffness/series_shift_AA.csv>`_. Accepted formats: csv (edam:format_3752)
input_filename_slide (str): Path to csv file with data for helical parameter 'slide'. File type: input. `Sample file <https://raw.githubusercontent.com/bioexcel/biobb_dna/master/biobb_dna/test/data/stiffness/series_slide_AA.csv>`_. Accepted formats: csv (edam:format_3752)
input_filename_rise (str): Path to csv file with data for helical parameter 'rise'. File type: input. `Sample file <https://raw.githubusercontent.com/bioexcel/biobb_dna/master/biobb_dna/test/data/stiffness/series_rise_AA.csv>`_. Accepted formats: csv (edam:format_3752)
input_filename_tilt (str): Path to csv file with data for helical parameter 'tilt'. File type: input. `Sample file <https://raw.githubusercontent.com/bioexcel/biobb_dna/master/biobb_dna/test/data/stiffness/series_tilt_AA.csv>`_. Accepted formats: csv (edam:format_3752)
input_filename_roll (str): Path to csv file with data for helical parameter 'roll'. File type: input. `Sample file <https://raw.githubusercontent.com/bioexcel/biobb_dna/master/biobb_dna/test/data/stiffness/series_roll_AA.csv>`_. Accepted formats: csv (edam:format_3752)
input_filename_twist (str): Path to csv file with data for helical parameter 'twist'. File type: input. `Sample file <https://raw.githubusercontent.com/bioexcel/biobb_dna/master/biobb_dna/test/data/stiffness/series_twist_AA.csv>`_. Accepted formats: csv (edam:format_3752)
output_csv_path (str): Path to directory where stiffness matrix file is saved as a csv file. File type: output. `Sample file <https://raw.githubusercontent.com/bioexcel/biobb_dna/master/biobb_dna/test/reference/stiffness/stiffbp_ref.csv>`_. Accepted formats: csv (edam:format_3752)
output_jpg_path (str): Path to directory where stiffness heatmap image is saved as a jpg file. File type: output. `Sample file <https://raw.githubusercontent.com/bioexcel/biobb_dna/master/biobb_dna/test/reference/stiffness/stiffbp_ref.jpg>`_. Accepted formats: jpg (edam:format_3579)
properties (dict):
* **KT** (*float*) - (0.592186827) Value of Boltzmann temperature factor.
* **scaling** (*list*) - ([1, 1, 1, 10.6, 10.6, 10.6]) Values by which to scale stiffness. Positions correspond to helical parameters in the order: shift, slide, rise, tilt, roll, twist.
* **remove_tmp** (*bool*) - (True) [WF property] Remove temporal files.
* **restart** (*bool*) - (False) [WF property] Do not execute if output files exist.
* **sandbox_path** (*str*) - ("./") [WF property] Parent path to the sandbox directory.
Examples:
This is a use example of how to use the building block from Python::
from biobb_dna.stiffness.basepair_stiffness import basepair_stiffness
prop = {
'KT': 0.592186827,
'scaling': [1, 1, 1, 10.6, 10.6, 10.6]
}
basepair_stiffness(
input_filename_shift='path/to/basepair/shift.csv',
input_filename_slide='path/to/basepair/slide.csv',
input_filename_rise='path/to/basepair/rise.csv',
input_filename_tilt='path/to/basepair/tilt.csv',
input_filename_roll='path/to/basepair/roll.csv',
input_filename_twist='path/to/basepair/twist.csv',
output_csv_path='path/to/output/file.csv',
output_jpg_path='path/to/output/plot.jpg',
properties=prop)
Info:
* wrapped_software:
* name: In house
* license: Apache-2.0
* ontology:
* name: EDAM
* schema: http://edamontology.org/EDAM.owl
"""
def __init__(
self,
input_filename_shift,
input_filename_slide,
input_filename_rise,
input_filename_tilt,
input_filename_roll,
input_filename_twist,
output_csv_path,
output_jpg_path,
properties=None,
**kwargs,
) -> None:
properties = properties or {}
# Call parent class constructor
super().__init__(properties)
self.locals_var_dict = locals().copy()
# Input/Output files
self.io_dict = {
"in": {
"input_filename_shift": input_filename_shift,
"input_filename_slide": input_filename_slide,
"input_filename_rise": input_filename_rise,
"input_filename_tilt": input_filename_tilt,
"input_filename_roll": input_filename_roll,
"input_filename_twist": input_filename_twist,
},
"out": {
"output_csv_path": output_csv_path,
"output_jpg_path": output_jpg_path,
},
}
self.properties = properties
self.KT = properties.get("KT", 0.592186827)
self.scaling = [
int(elem)
for elem in _from_string_to_list(
properties.get("scaling", [1, 1, 1, 10.6, 10.6, 10.6])
)
]
# Check the properties
self.check_properties(properties)
self.check_arguments()
[docs]
@launchlogger
def launch(self) -> int:
"""Execute the :class:`BPStiffness <stiffness.basepair_stiffness.BPStiffness>` object."""
# Setup Biobb
if self.check_restart():
return 0
self.stage_files()
# read input
shift = load_data(self.stage_io_dict["in"]["input_filename_shift"])
slide = load_data(self.stage_io_dict["in"]["input_filename_slide"])
rise = load_data(self.stage_io_dict["in"]["input_filename_rise"])
tilt = load_data(self.stage_io_dict["in"]["input_filename_tilt"])
roll = load_data(self.stage_io_dict["in"]["input_filename_roll"])
twist = load_data(self.stage_io_dict["in"]["input_filename_twist"])
# build matrix cols_arr from helpar input data files
coordinates = ["shift", "slide", "rise", "tilt", "roll", "twist"]
basepairname = shift.columns[0]
helpar_matrix = pd.concat([shift, slide, rise, tilt, roll, twist], axis=1)
helpar_matrix.columns = coordinates
# covariance
cov_df = helpar_matrix.cov()
# stiffness
stiff = np.linalg.inv(cov_df) * self.KT
stiff_diag = stiff * np.array(self.scaling)
stiff_df = pd.DataFrame(stiff_diag, columns=cov_df.columns, index=cov_df.index)
stiff_df.index.name = basepairname
# save csv data
stiff_df.to_csv(Path(self.stage_io_dict["out"]["output_csv_path"]))
# create heatmap
fig, axs = plt.subplots(1, 1, dpi=300, tight_layout=True)
axs.pcolor(stiff_df)
# Loop over data dimensions and create text annotations.
for i in range(len(stiff_df)):
for j in range(len(stiff_df)):
axs.text(
j + 0.5,
i + 0.5,
f"{stiff_df[coordinates[j]].loc[coordinates[i]]:.2f}",
ha="center",
va="center",
color="w",
)
axs.text(
0,
-1.35,
"Units:\n"
"Diagonal Shift/Slide/Rise in kcal/(mol*Ų), Diagonal Tilt/Roll/Twist in kcal/(mol*degree²)\n"
"Out of Diagonal: Shift/Slide/Rise in kcal/(mol*Å), Out of Diagonal Tilt/Roll/Twist in kcal/(mol*degree)",
fontsize=6,
)
axs.set_xticks([i + 0.5 for i in range(len(stiff_df))])
axs.set_xticklabels(stiff_df.columns, rotation=90)
axs.set_yticks([i + 0.5 for i in range(len(stiff_df))])
axs.set_yticklabels(stiff_df.index)
axs.set_title(f"Stiffness Constants for Base Pair Step '{basepairname}'")
fig.tight_layout()
fig.savefig(self.stage_io_dict["out"]["output_jpg_path"], format="jpg")
plt.close()
# Copy files to host
self.copy_to_host()
# Remove temporary file(s)
self.remove_tmp_files()
self.check_arguments(output_files_created=True, raise_exception=False)
return 0
[docs]
def basepair_stiffness(
input_filename_shift: str,
input_filename_slide: str,
input_filename_rise: str,
input_filename_tilt: str,
input_filename_roll: str,
input_filename_twist: str,
output_csv_path: str,
output_jpg_path: str,
properties: Optional[dict] = None,
**kwargs,
) -> int:
"""Create :class:`BPStiffness <stiffness.basepair_stiffness.BPStiffness>` class and
execute the :meth:`launch() <stiffness.basepair_stiffness.BPStiffness.BPStiffness.launch>` method."""
return BPStiffness(**dict(locals())).launch()
basepair_stiffness.__doc__ = BPStiffness.__doc__
main = BPStiffness.get_main(basepair_stiffness, "Calculate stiffness constants matrix between all six helical parameters for a single base pair step.")
if __name__ == '__main__':
main()