comparison build_file.py @ 4:e1e338f56656 draft default tip

planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit 70a4d37ecdf5d586703cfc509922311e95d3205c

3:331d0776abb4

import json
import re
import sys

from muspinsim import MuSpinInput


def write_file(file_name, content):

                )
                err_found = True
    return err_found


def main():
    """
    Entry point
    """
    input_json_path = sys.argv[1]
    mu_params = json.load(open(input_json_path, "r", encoding="utf-8"))

    out_file_name = mu_params["out_file_prefix"].strip().replace(" ", "_")

    # combine all sections
    mu_params = {
        **mu_params["spins"],
        **mu_params["interaction_params"],
        **mu_params["experiment_params"],
        **mu_params["fitting_params"]["fitting_options"],
    }

    # get experiment parameters
    experiment = mu_params["experiment"]
    mu_params = {**mu_params, **experiment}

        build_block("name", [out_file_name.strip().replace(" ", "_")])
    ]

    if parse_dict(parse_func_dict, mu_params, file_contents):
        sys.exit(1)

    write_file("outfile.in", file_contents)

    try:
        MuSpinInput(open("outfile.in", encoding="utf-8"))

4:e1e338f56656

import json
import re
import sys
from typing import List

from muspinsim import MuSpinInput


def write_file(file_name, content):

                )
                err_found = True
    return err_found


def append_template_file(
    template_path: str,
    mu_params: dict,
    file_contents: List[str]
):
    """
    Loads an input file generated using muspinsim-gen and appends its contents
    to what has already been created from config. Also ensures that the spins
    are appended correctly.
    """
    # Check if we have already defined spins in the file
    spins_line = None
    spins_line_index = None
    if ("spins" in mu_params):
        # Find the current line definition in the file
        # In the format 'spins\n e\n'
        for i, line in enumerate(file_contents):
            if line.startswith("spins"):
                spins_line = line.split("\n")[1].strip()
                spins_line_index = i
        if spins_line_index is not None:
            del file_contents[spins_line_index]

    # Append the template file's contents
    with open(template_path, encoding="utf-8") as template_file:
        for line in template_file:
            # Append the spins if needed
            if line.startswith("spins") and spins_line is not None:
                next_line = template_file.readline().strip()
                file_contents += f"spins\n    {next_line} {spins_line}\n"
            else:
                file_contents += line


def main():
    """
    Entry point
    """
    input_json_path = sys.argv[1]
    mu_input_params = json.load(open(input_json_path, "r", encoding="utf-8"))

    out_file_name = mu_input_params["out_file_prefix"].strip().replace(
        " ", "_")

    # Check if using a template
    template_path = None
    if (mu_input_params["use_structure_file_conditional"]
            ["use_structure_file"]) == "true":
        template_path = "muspinsim_gen_out.in"

    # combine all sections
    mu_params = {
        **mu_input_params["use_structure_file_conditional"]["spins"],
        ** (mu_input_params["use_structure_file_conditional"]
            ["interaction_params"]),
        **mu_input_params["experiment_params"],
        **mu_input_params["fitting_params"]["fitting_options"],
    }

    # get experiment parameters
    experiment = mu_params["experiment"]
    mu_params = {**mu_params, **experiment}

        build_block("name", [out_file_name.strip().replace(" ", "_")])
    ]

    if parse_dict(parse_func_dict, mu_params, file_contents):
        sys.exit(1)

    # Load and append the template if specified
    if template_path is not None:
        append_template_file(template_path, mu_params, file_contents)

    write_file("outfile.in", file_contents)

    try:
        MuSpinInput(open("outfile.in", encoding="utf-8"))