Source code for qcdb.psiutil

r"""Stuff stolen from psi. Should import or not as necessary
or some better way. Apologies to the coders.

"""
import sys
import math
import re
from vecutil import *


def _success(label):
    """Function to print a '*label*...PASSED' line to screen.
    Used by :py:func:`util.compare_values` family when functions pass.

    """
    print('\t{0:.<66}PASSED'.format(label))
    sys.stdout.flush()


def compare_values(expected, computed, digits, label):
    """Function to compare two values. Prints :py:func:`util.success`
    when value *computed* matches value *expected* to number of *digits*.
    Performs a system exit on failure. Used in input files in the test suite.

    """
    if abs(expected - computed) > 10 ** (-digits):
        print("\t%s: computed value (%f) does not match (%f) to %d digits." % (label, computed, expected, digits))
        sys.exit(1)
    if math.isnan(computed):
        print("\t%s: computed value (%f) does not match (%f) to %d digits.\n" % (label, computed, expected, digits))
        print("\tprobably because the computed value is nan.")
        sys.exit(1)
    _success(label)


def compare_matrices(expected, computed, digits, label):
    """Function to compare two matrices. Prints :py:func:`util.success`
    when elements of matrix *computed* match elements of matrix *expected* to
    number of *digits*. Performs a system exit on failure to match symmetry
    structure, dimensions, or element values. Used in input files in the test suite.

    """
    rows = len(expected)
    cols = len(expected[0])
    failed = 0
    for row in range(rows):
        for col in range(cols):
            if abs(expected[row][col] - computed[row][col]) > 10 ** (-digits):
                print("\t%s: computed value (%s) does not match (%s)." % (label, expected[row][col], computed[row][col]))
                failed = 1
                break

    if failed:
        print("The Failed Test Matrices\n")
        show(computed)
        print('\n')
        show(expected)
        sys.exit(1)
    _success(label)


def query_yes_no(question, default=True):
    """Ask a yes/no question via raw_input() and return their answer.

    *question* is a string that is presented to the user.
    *default* is the presumed answer if the user just hits <Enter>.
    It must be yes (the default), no or None (meaning
    an answer is required of the user).

    The return value is one of True or False.

    """

    yes = re.compile(r'^(y|yes|true|on|1)', re.IGNORECASE)
    no = re.compile(r'^(n|no|false|off|0)', re.IGNORECASE)

    if default == None:
        prompt = " [y/n] "
    elif default == True:
        prompt = " [Y/n] "
    elif default == False:
        prompt = " [y/N] "
    else:
        raise ValueError("invalid default answer: '%s'" % default)

    while True:
        sys.stdout.write(question + prompt)
        choice = raw_input().strip().lower()
        if default is not None and choice == "":
            return default
        elif yes.match(choice):
            return True
        elif no.match(choice):
            return False
        else:
            sys.stdout.write("    Please respond with 'yes' or 'no'.\n")