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proteincsm / csm / input_output / readers.py
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import sys
from csm.molecule.molecule import MoleculeReader
from csm.calculations.basic_calculations import check_perm_structure_preservation, check_perm_equivalence, check_perm_cycles
from csm.input_output.formatters import csm_log as print




def check_perm_validity(mol, perm, **kwargs):
    '''
    Checks whether a user-input permutation is valid-- has legal cycle lengths, only switches between equivalence classes,
    and maintains molecule bonds. Warns for each violation.
    :param mol: the molecule being permuted
    :param perm: the permutation
    '''
    falsecount, num_invalid, cycle_counts, bad_indices= check_perm_cycles(perm, kwargs['operation'])
    if falsecount>0:
        print("Warning: Permutation does not maintain cycle structure")
    if not check_perm_equivalence(mol, perm):
        print("Warning: Permutation contains switches between non-equivalent atoms")
    try:
        if check_perm_structure_preservation(mol, perm) < 1:
            print("Warning: Permutation does not preserve molecule structure")
    except ValueError: #molecule has no structure
        pass


def read_perm_file(filename):
    """
    Reads a permutation
    :param filename: Name of perm file
    :return: permutation as a list of numbers

    Check that the permutation is legal, raise ValueError if not
    """
    with open(filename, 'r') as f:
        line = f.read().split()
        used = set()

        result = []
        for num_str in line:
            try:
                num = int(num_str)
            except ValueError:
                raise ValueError("Invalid permutation %s - only numbers are allowed" % line)
            if num < 1 or num > len(line):
                raise ValueError("Invalid permutation %s - out of range" % line)
            num -= 1
            if num  in used:
                raise ValueError("Invalid permutation %s - number appears twice" % line)
            result.append(num)
            used.add(num)

    return result


def read_perm(molecule, perm_file_name=None, **kwargs):
    '''
    :param molecule: the molecule whose permutation is being read (necessary for validity checks)
    :param perm_file_name: the name of the file where the permutation is stored (file permutation is written in indexes starting from 1)
    :return: permutation- a list of permuted indexes (starting with 0) (can be None)
    '''
    if perm_file_name:
        perm = read_perm_file(perm_file_name)
        if len(perm) != len(molecule):
            raise ValueError("Invalid permutation - permutation is of size %d but molecule has %d atoms" %
                             (len(perm), len(molecule)))
        check_perm_validity(molecule, perm, **kwargs)
    else:
        perm = None
    return perm


def read_dir_file(filename):
    """
    THIS FUNCTION HAS BEEN RETIRED AND IS NOT IN USE AT THE MOMENT
    Reads a symmetry direction file
    :param filename: Name of dir file
    :return: (x,y,z) of the symmetry axis
    """
    dirs=[]
    try:
        with open(filename, 'r') as f:
            for fileline in f:
                line = fileline.split()
                result = (float(line[0]), float(line[1]), float(line[2]))
                dirs.append(result)
        if len(dirs)==0:
            raise ValueError("provided dir file is empty")
        return dirs
    except Exception as e:
        raise ValueError("Invalid input for use-dir")





def read_from_sys_std_in():
    '''
    a wrapper around calls to sys.stdin.read: we first check that there's something being piped, and if not, raise an error
    (otherwise the program hands forever)
    :return:
    '''
    if not sys.stdin.isatty():
        raw_json = sys.stdin.read()
        return raw_json
    else:
        raise ValueError("No input in sys.stdin")