Chimie Théorique » scripts_chimie4psmn » DockOnSurf

"""Functions to deal with DockOnSurf input files.

Functions

try_command:Tries to run a command and logs its exceptions (expected and not).

str2lst: Converts a string of integers, and groups of them, to a list of lists.

check_expect_val: Checks whether the value of an option has an adequate value.

read_input: Sets up the calculation by reading the parameters from input file.

get_run_type: Gets 'run_type' value and checks that its value is acceptable.

get_code: Gets 'code' value and checks that its value is acceptable.

get_batch_q_sys: Gets 'batch_q_sys' value and checks that its value is

acceptable.

get_relaunch_err: Gets 'relaunch_err' value and checks that its value is

acceptable.

get_max_qw: Gets 'max_qw' value and checks that its value is acceptable.

get_special_atoms: Gets 'special_atoms' value and checks that its value is

acceptable.

get_isol_inp_file: Gets 'isol_inp_file' value and checks that its value is

acceptable.

get_cluster_magns: Gets 'cluster_magns' value and checks that its value is

acceptable.

get_num_conformers: Gets 'num_conformers' value and checks that its value is

acceptable.

get_num_prom_cand: Gets 'num_prom_cand' value and checks that its value is

acceptable.

get_iso_rmsd: Gets 'iso_rmsd' value and checks that its value is acceptable.

get_min_confs: Gets 'min_confs' value and checks that its value is acceptable.

get_screen_inp_file: Gets 'screen_inp_file' value and checks that its value is

acceptable.

get_sites: Gets 'sites' value and checks that its value is acceptable.

get_molec_ads_ctrs: Gets 'molec_ads_ctrs' value and checks that its value is

acceptable.

get_try_disso: Gets 'try_disso' value and checks that its value is acceptable.

get_pts_per_angle: Gets 'pts_per_angle' value and checks that its value is

acceptable.

get_coll_thrsld: Gets 'coll_thrsld' value and checks that its value is

acceptable.

get_screen_rmsd: Gets 'screen_rmsd' value and checks that its value is

acceptable.

get_coll_bottom_z: Gets 'coll_bottom_z' value and checks that its value is

acceptable.

get_refine_inp_file: Gets 'refine_inp_file' value and checks that its value is

acceptable.

get_energy_cutoff: Gets 'energy_cutoff' value and checks that its value is

acceptable.

"""

import os.path

import logging

from configparser import ConfigParser, NoSectionError, NoOptionError, \

    MissingSectionHeaderError, DuplicateOptionError

logger = logging.getLogger('DockOnSurf')

dos_inp = ConfigParser(inline_comment_prefixes='#',

                       empty_lines_in_values=False)

new_answers = {'n': False, 'none': False, 'nay': False,

               'y': True, 'sí': True, 'aye': True, 'sure': True}

for answer, val in new_answers.items():

    dos_inp.BOOLEAN_STATES[answer] = val

turn_false_answers = [answer for answer in dos_inp.BOOLEAN_STATES

                      if dos_inp.BOOLEAN_STATES[answer] is False]

no_sect_err = "Section '%s' not found on input file"

no_opt_err = "Option '%s' not found on section '%s'"

num_error = "'%s' value must be a %s"

unexp_error = "An unexpected error occurred"

def try_command(command, expct_error_types: list, *args, **kwargs):

    """Try to run a command and record exceptions (expected and not) on a log.

    @param command: method or function, the command to be executed.

    @param expct_error_types: tuple of tuples, every inner tuple is supposed to

    contain an exception type (eg. ValueError, TypeError, etc.) to be caught and

    a message to print in the log and on the screen explaining the exception.

    Error types that are not allow to be called with a custom message as only

    error argument are not supported.

    The outer tuple encloses all couples of error types and their relative

    messages.

    *args and **kwargs: arguments and keyword-arguments of the command to be

    executed.

    When trying to run 'command' with its args and kwargs, if an exception

    present on the 'error_types' occurs, its relative error message is recorded

    on the log and a same type exception is raised with the custom message.

    """

    err = False

    try:

        return_val = command(*args, **kwargs)

    except Exception as e:

        for expct_err in expct_error_types:

            if isinstance(e, expct_err[0]):

                logger.error(expct_err[1])

                err = expct_err[0](expct_err[1])

                break

        else:

            logger.exception(unexp_error)

            err = e

    else:

        err = False

        return return_val

    finally:

        if isinstance(err, BaseException):

            raise err

def str2lst(cmplx_str):  # TODO: enable deeper level of nested lists

    """Converts a string of integers, and groups of them, to a list.

    Keyword arguments:

    @param cmplx_str: str, string of integers and groups of them enclosed by

    parentheses-like characters.

    - Group enclosers: '()' '[]' and '{}'.

    - Integer separators: ',' ';' and ' '.

    - Nested groups are not allowed: '3 ((6 7) 8) 4'.

    @return list, list of integers, or list of integers in the case they were

    grouped. First, the singlets are placed, and then the groups in input order.

    eg. '128,(135 138;141] 87 {45, 68}' -> [128, 87, [135, 138, 141], [45, 68]]

    """

    # Checks

    error_msg = "Function argument should be a str,sequence of integer " \

                "numbers separated by ',' ';' or ' '." \

                "\nThey can be grouped in parentheses-like enclosers: '()', " \

                "'[]' or {}. Nested groups are not allowed. \n" \

                "eg. 128,(135 138;141) 87 {45, 68}"

    cmplx_str = try_command(cmplx_str.replace, [(AttributeError, error_msg)],

                            ',', ' ')

    cmplx_str = cmplx_str.replace(';', ' ').replace('[', '(').replace(

        ']', ')').replace('{', '(').replace('}', ')')

    try_command(list, [(ValueError, error_msg)], map(int, cmplx_str.replace(

        ')', '').replace('(', '').split()))

    deepness = 0

    for el in cmplx_str.split():

        if '(' in el:

            deepness += 1

        if ')' in el:

            deepness += -1

        if deepness > 1 or deepness < 0:

            logger.error(error_msg)

            raise ValueError(error_msg)

    init_list = cmplx_str.split()

    start_group = []

    end_group = []

    for i, element in enumerate(init_list):

        if '(' in element:

            start_group.append(i)

            init_list[i] = element.replace('(', '')

        if ')' in element:

            end_group.append(i)

            init_list[i] = element.replace(')', '')

    init_list = list(map(int, init_list))

    new_list = []

    for start_el, end_el in zip(start_group, end_group):

        new_list.append(init_list[start_el:end_el + 1])

    for v in new_list:

        for el in v:

            init_list.remove(el)

    return init_list + new_list

def check_expect_val(value, expect_vals):

    """Checks whether an option lies within its expected values.

    Keyword arguments:

    @param value: The variable to check if its value lies within the expected

    ones

    @param expect_vals: list, list of values allowed for the present option.

    @raise ValueError: if the value is not among the expected ones.

    @return True if the value is among the expected ones.

    """

    adeq_val_err = "'%s' is not an adequate value.\n" \

                   "Adequate values: %s"

    if not any([exp_val in value for exp_val in expect_vals]):

        logger.error(adeq_val_err % (value, expect_vals))

        raise ValueError(adeq_val_err % (value, expect_vals))

    return True

def get_run_type():

    isolated, screening, refinement = (False, False, False)

    run_type_vals = ['isolated', 'screening', 'refinement', 'adsorption',

                     'full']

    check_expect_val(dos_inp.get('Global', 'run_type').lower(), run_type_vals)

    run_type = dos_inp.get('Global', 'run_type').lower()

    if 'isolated' in run_type:

        isolated = True

    if 'screening' in run_type:

        screening = True

    if 'refinement' in run_type:

        refinement = True

    if 'adsorption' in run_type:

        screening, refinement = (True, True)

    if 'full' in run_type:

        isolated, screening, refinement = (True, True, True)

    return isolated, screening, refinement

def get_code():

    code_vals = ['cp2k']

    check_expect_val(dos_inp.get('Global', 'code').lower(), code_vals)

    code = dos_inp.get('Global', 'code').lower()

    return code

def get_batch_q_sys():

    batch_q_sys_vals = ['sge']

    check_expect_val(dos_inp.get('Global', 'batch_q_sys').lower(),

                     batch_q_sys_vals)

    batch_q_sys = dos_inp.get('Global', 'batch_q_sys').lower()

    return batch_q_sys

def get_relaunch_err():

    relaunch_err_vals = ['geo_not_conv', 'false']

    relaunch_err = dos_inp.get('Global', 'relaunch_err',

                               fallback="False")

    if relaunch_err.lower() in turn_false_answers:

        return False

    else:

        check_expect_val(relaunch_err.lower(), relaunch_err_vals)

    return relaunch_err

def get_max_qw():

    err_msg = num_error % ('max_qw', 'positive integer')

    max_qw = try_command(dos_inp.getint, [(ValueError, err_msg)],

                         'Global', 'max_qw', fallback=3)

    if max_qw < 1:

        logger.error(num_error % ('max_qw', 'positive integer'))

        raise ValueError(num_error % ('max_qw', 'positive integer'))

    return max_qw

def get_special_atoms():

    from ase.data import chemical_symbols

    spec_at_err = '\'special_atoms\' does not have an adequate format.\n' \

                  'Adequate format: (Fe1 Fe) (O1 O)'

    special_atoms = dos_inp.get('Global', 'special_atoms', fallback="False")

    if special_atoms.lower() in turn_false_answers:

        special_atoms = False

    else:

        # Converts the string into a list of tuples

        lst_tple = [tuple(pair.replace("(", "").split()) for pair in

                    special_atoms.split(")")[:-1]]

        if len(lst_tple) == 0:

            logger.error(spec_at_err)

            raise ValueError(spec_at_err)

        for i, tup in enumerate(lst_tple):

            if type(tup) is not tuple or len(tup) != 2:

                logger.error(spec_at_err)

                raise ValueError(spec_at_err)

            if tup[1].capitalize() not in chemical_symbols:

                elem_err = "The second element of the couple should be an " \

                           "actual element of the periodic table"

                logger.error(elem_err)

                raise ValueError(elem_err)

            if tup[0].capitalize() in chemical_symbols:

                elem_err = "The first element of the couple is already an " \

                           "actual element of the periodic table, "

                logger.error(elem_err)

                raise ValueError(elem_err)

            for j, tup2 in enumerate(lst_tple):

                if j <= i:

                    continue

                if tup2[0] == tup[0]:

                    label_err = f'You have specified the label {tup[0]} to ' \

                                f'more than one special atom'

                    logger.error(label_err)

                    raise ValueError(label_err)

        special_atoms = lst_tple

    return special_atoms

def get_isol_inp_file():

    isol_inp_file = dos_inp.get('Isolated', 'isol_inp_file')

    if not os.path.isfile(isol_inp_file):

        logger.error(f'File {isol_inp_file} not found')

        raise FileNotFoundError(f'File {isol_inp_file} not found')

    return isol_inp_file

def get_molec_file():

    molec_file = dos_inp.get('Isolated', 'molec_file')

    if not os.path.isfile(molec_file):

        logger.error(f'File {molec_file} not found')

        raise FileNotFoundError(f'File {molec_file} not found')

    return molec_file

def get_cluster_magns():

    clust_magns_vals = ['energy', 'moi']

    cluster_magns_str = dos_inp.get('Isolated', 'cluster_magns',

                                    fallback='energy')

    cluster_magns_str.replace(',', ' ').replace(';', ' ')

    cluster_magns = cluster_magns_str.split(' ')

    cluster_magns = [m.lower() for m in cluster_magns]

    for m in cluster_magns:

        check_expect_val(m, clust_magns_vals)

    return cluster_magns

def get_num_conformers():

    err_msg = num_error % ('num_conformers', 'positive integer')

    num_conformers = try_command(dos_inp.getint, [(ValueError, err_msg)],

                                 'Isolated', 'num_conformers', fallback=100)

    if num_conformers < 1:

        logger.error(err_msg)

        raise ValueError(err_msg)

    return num_conformers

def get_num_prom_cand():

    err_msg = num_error % ('num_prom_cand', 'positive integer')

    num_prom_cand = try_command(dos_inp.getint, [(ValueError, err_msg)],

                                'Isolated', 'num_prom_cand', fallback=3)

    if num_prom_cand < 1:

        logger.error(err_msg)

        raise ValueError(err_msg)

    return num_prom_cand

def get_iso_rmsd():

    err_msg = num_error % ('iso_rmsd', 'positive decimal number')

    iso_rmsd = try_command(dos_inp.getfloat, [(ValueError, err_msg)],

                           'Isolated', 'iso_rmsd', fallback=0.05)

    if iso_rmsd <= 0.0:

        logger.error(err_msg)

        raise ValueError(err_msg)

    return iso_rmsd

def get_min_confs():

    err_msg = "'min_confs' should be have a boolean value (True or False)"

    min_confs = try_command(dos_inp.getboolean,

                            [(ValueError, err_msg)],

                            'Isolated', 'min_confs', fallback=True)

    return min_confs

def get_screen_inp_file():

    screen_inp_file = dos_inp.get('Screening', 'screen_inp_file')

    if not os.path.isfile(screen_inp_file):

        logger.error(f'File {screen_inp_file} not found')

        raise FileNotFoundError(f'File {screen_inp_file} not found')

    return screen_inp_file

def get_sites():

    err_msg = 'The value of sites should be a list of atom numbers ' \

              '(ie. positive integers) or groups of atom numbers ' \

              'grouped by parentheses-like enclosers. \n' \

              'eg. 128,(135 138;141) 87 {45, 68}'

    # Convert the string into a list of lists

    sites = try_command(str2lst,

                        [(ValueError, err_msg), (AttributeError, err_msg)],

                        dos_inp.get('Screening', 'sites'))

    # Check all elements of the list (of lists) are positive integers

    for site in sites:

        if type(site) is list:

            for atom in site:

                if atom < 0:

                    logger.error(err_msg)

                    raise ValueError(err_msg)

        elif type(site) is int:

            if site < 0:

                logger.error(err_msg)

                raise ValueError(err_msg)

        else:

            logger.error(err_msg)

            raise ValueError(err_msg)

    return sites

def get_molec_ads_ctrs():

    err_msg = 'The value of molec_ads_ctrs should be a list of atom' \

              ' numbers (ie. positive integers) or groups of atom ' \

              'numbers enclosed by parentheses-like characters. \n' \

              'eg. 128,(135 138;141) 87 {45, 68}'

    # Convert the string into a list of lists

    molec_ads_ctrs = try_command(str2lst,

                                 [(ValueError, err_msg),

                                  (AttributeError, err_msg)],

                                 dos_inp.get('Screening', 'molec_ads_ctrs'))

    # Check all elements of the list (of lists) are positive integers

    for ctr in molec_ads_ctrs:

        if type(ctr) is list:

            for atom in ctr:

                if atom < 0:

                    logger.error(err_msg)

                    raise ValueError(err_msg)

        elif type(ctr) is int:

            if ctr < 0:

                logger.error(err_msg)

                raise ValueError(err_msg)

        else:

            logger.error(err_msg)

            raise ValueError(err_msg)

    return molec_ads_ctrs

def get_try_disso():

    err_msg = "try_disso should be have a boolean value (True or False)"

    try_disso = try_command(dos_inp.getboolean,

                            [(ValueError, err_msg)],

                            'Screening', 'try_disso', fallback=False)

    return try_disso

def get_pts_per_angle():

    err_msg = num_error % ('sample_points_per_angle',

                           'positive integer')

    pts_per_angle = try_command(dos_inp.getint,

                                [(ValueError, err_msg)],

                                'Screening', 'sample_points_per_angle',

                                fallback=3)

    return pts_per_angle

def get_coll_thrsld():

    err_msg = num_error % ('collision_threshold',

                           'positive decimal number')

    coll_thrsld = try_command(dos_inp.getfloat,

                              [(ValueError, err_msg)],

                              'Screening', 'collision_threshold', fallback=1.2)

    if coll_thrsld <= 0:

        logger.error(err_msg)

        raise ValueError(err_msg)

    return coll_thrsld

def get_screen_rmsd():

    err_msg = num_error % ('screen_rmsd', 'positive decimal number')

    screen_rmsd = try_command(dos_inp.getfloat,

                              [(ValueError, err_msg)],

                              'Screening', 'screen_rmsd', fallback=0.05)

    if screen_rmsd <= 0:

        logger.error(err_msg)

        raise ValueError(err_msg)

    return screen_rmsd

def get_coll_bottom_z():

    err_msg = num_error % ('collision_bottom_z', 'decimal number')

    coll_bottom_z = dos_inp.get('Screening', 'collision_bottom_z',

                                fallback="False")

    if coll_bottom_z.lower() in turn_false_answers:

        coll_bottom_z = False

    else:

        coll_bottom_z = try_command(float, [(ValueError, err_msg)],

                                    coll_bottom_z)

    return coll_bottom_z

def get_refine_inp_file():

    refine_inp_file = dos_inp.get('Refinement', 'refine_inp_file')

    if not os.path.isfile(refine_inp_file):

        logger.error(f'File {refine_inp_file} not found')

        raise FileNotFoundError(f'File {refine_inp_file} not found')

    return refine_inp_file

def get_energy_cutoff():

    err_msg = num_error % ('energy_cutoff', 'positive decimal number')

    energy_cutoff = try_command(dos_inp.getfloat,

                                [(ValueError, err_msg)],

                                'Refinement', 'energy_cutoff', fallback=0.5)

    if energy_cutoff < 0:

        logger.error(err_msg)

        raise ValueError(err_msg)

    return energy_cutoff

def read_input(in_file):

    err = False

    try:

        dos_inp.read(in_file)

    except MissingSectionHeaderError as e:

        logger.error('There are options in the input file without a Section '

                     'header')

        err = e

    except DuplicateOptionError as e:

        logger.error('There is an option in the input file that has been '

                     'specified more than once, possibly due to the lack of a '

                     'Section header')

        err = e

    except Exception as e:

        err = e

    else:

        err = False

    finally:

        if isinstance(err, BaseException):

            raise err

    return_vars = {}

    # Global

    if not dos_inp.has_section('Global'):

        logger.error(no_sect_err % 'Global')

        raise NoSectionError('Global')

    # Mandatory options

    # Checks whether the mandatory options 'run_type', 'code', etc. are present.

    screen_mand_opts = ['run_type', 'code', 'batch_q_sys']

    for opt in screen_mand_opts:

        if not dos_inp.has_option('Global', opt):

            logger.error(no_opt_err % (opt, 'Global'))

            raise NoOptionError(opt, 'Global')

    # Gets which sections are to be carried out

    isolated, screening, refinement = get_run_type()

    return_vars['isolated'] = isolated

    return_vars['screening'] = screening

    return_vars['refinement'] = refinement

    return_vars['code'] = get_code()

    return_vars['batch_q_sys'] = get_batch_q_sys()

    # Facultative options (Default/Fallback value present)

    return_vars['relaunch_err'] = get_relaunch_err()

    return_vars['max_qw'] = get_max_qw()

    return_vars['special_atoms'] = get_special_atoms()

    # Isolated

    if isolated:

        if not dos_inp.has_section('Isolated'):

            logger.error(no_sect_err % 'Isolated')

            raise NoSectionError('Isolated')

        # Mandatory options

        # Checks whether the mandatory options are present.

        iso_mand_opts = ['isol_inp_file', 'molec_file']

        for opt in iso_mand_opts:

            if not dos_inp.has_option('Isolated', opt):

                logger.error(no_opt_err % (opt, 'Isolated'))

                raise NoOptionError(opt, 'Isolated')

        return_vars['isol_inp_file'] = get_isol_inp_file()

        return_vars['molec_file'] = get_molec_file()

        # Facultative options (Default/Fallback value present)

        return_vars['cluster_magns'] = get_cluster_magns()

        return_vars['num_conformers'] = get_num_conformers()

        return_vars['num_prom_cand'] = get_num_prom_cand()

        return_vars['iso_rmsd'] = get_iso_rmsd()

        return_vars['min_confs'] = get_min_confs()

    # Screening

    if screening:

        if not dos_inp.has_section('Screening'):

            logger.error(no_sect_err % 'Screening')

            raise NoSectionError('Screening')

        # Mandatory options:

        # Checks whether the mandatory options are present.

        screen_mand_opts = ['sites', 'molec_ads_ctrs', 'screen_inp_file']

        for opt in screen_mand_opts:

            if not dos_inp.has_option('Screening', opt):

                logger.error(no_opt_err % (opt, 'Screening'))

                raise NoOptionError(opt, 'Screening')

        return_vars['screen_inp_file'] = get_screen_inp_file()

        return_vars['sites'] = get_sites()

        return_vars['molec_ads_ctrs'] = get_molec_ads_ctrs()

        # Facultative options (Default value present)

        return_vars['try_disso'] = get_try_disso()

        return_vars['sample_points_per_angle'] = get_pts_per_angle()

        return_vars['collision_threshold'] = get_coll_thrsld()

        return_vars['screen_rmsd'] = get_screen_rmsd()

        return_vars['collision_bottom_z'] = get_coll_bottom_z()

    # Refinement

    if refinement:

        if not dos_inp.has_section('Refinement'):

            logger.error(no_sect_err % 'Refinement')

            raise NoSectionError('Refinement')

        # Mandatory options

        # Checks whether the mandatory options are present.

        ref_mand_opts = ['refine_inp_file']

        for opt in ref_mand_opts:

            if not dos_inp.has_option('Refinement', opt):

                logger.error(no_opt_err % (opt, 'Refinement'))

                raise NoOptionError(opt, 'Refinement')

        return_vars['refine_inp_file'] = get_refine_inp_file()

        # Facultative options (Default value present)

        return_vars['energy_cutoff'] = get_energy_cutoff()

        # end energy_cutoff

    return_vars_str = "\n\t".join([str(key) + ": " + str(val)

                                   for key, val in return_vars.items()])

    logger.info(

        f'Correctly read {in_file} parameters: \n\n\t{return_vars_str}\n')

    return return_vars

if __name__ == "__main__":

    import sys

    print(read_input(sys.argv[1]))