예제 #1
0
def show_rigid_body_rotations_and_translations(out, prefix, frame,
                                               euler_angle_convention,
                                               rotations, translations):
    assert euler_angle_convention in ["xyz", "zyz"]
    euler_angles_as_matrix = getattr(scitbx.math.euler_angles,
                                     euler_angle_convention + "_matrix")
    print >> out, prefix_each_line_suffix(
        prefix=prefix + frame,
        lines_as_one_string=
        "                            rotation (deg)                 translation (A)   "
        "\n"
        "                         %s              total           xyz          total "
        % euler_angle_convention,
        suffix=frame)
    for i, r, t in zip(count(1), rotations, translations):
        r = list(r)
        r.reverse()
        r_total = abs(
            scitbx.math.r3_rotation_axis_and_angle_from_matrix(
                r=euler_angles_as_matrix(*r)).angle(deg=True))
        t_total = abs(matrix.col(t))
        print >> out, (
            prefix + frame +
            " group %4d: %8.3f %8.3f %8.3f %7.2f  %6.2f %6.2f %6.2f %6.2f " %
            tuple([i] + r + [r_total] + list(t) + [t_total]) + frame).rstrip()
    out.flush()
예제 #2
0
def show_rigid_body_rotations_and_translations(
      out,
      prefix,
      frame,
      euler_angle_convention,
      rotations,
      translations):
  assert euler_angle_convention in ["xyz", "zyz"]
  euler_angles_as_matrix = getattr(
    scitbx.math.euler_angles, euler_angle_convention+"_matrix")
  print >> out, prefix_each_line_suffix(
    prefix=prefix+frame, lines_as_one_string=
"                            rotation (deg)                 translation (A)   "
"\n"
"                         %s              total           xyz          total "
      % euler_angle_convention, suffix=frame)
  for i,r,t in zip(count(1), rotations, translations):
    r = list(r)
    r.reverse()
    r_total = abs(scitbx.math.r3_rotation_axis_and_angle_from_matrix(
      r=euler_angles_as_matrix(*r)).angle(deg=True))
    t_total = abs(matrix.col(t))
    print >> out, (prefix + frame +
      " group %4d: %8.3f %8.3f %8.3f %7.2f  %6.2f %6.2f %6.2f %6.2f "
        % tuple([i] + r + [r_total] + list(t) + [t_total])
      + frame).rstrip()
  out.flush()
예제 #3
0
def exercise():
    from libtbx.test_utils import show_diff, Exception_expected
    from six.moves import cPickle as pickle
    #
    from libtbx.str_utils import split_keeping_spaces
    assert split_keeping_spaces(s="") == []
    assert split_keeping_spaces(s=" ") == [" "]
    assert split_keeping_spaces(s="a") == ["a"]
    assert split_keeping_spaces(s="abc") == ["abc"]
    assert split_keeping_spaces(s=" a") == [" ", "a"]
    assert split_keeping_spaces(s="  a") == ["  ", "a"]
    assert split_keeping_spaces(s="  abc") == ["  ", "abc"]
    assert split_keeping_spaces(s="  abc ") == ["  ", "abc", " "]
    assert split_keeping_spaces(s="  abc  ") == ["  ", "abc", "  "]
    assert split_keeping_spaces(s="a ") == ["a", " "]
    assert split_keeping_spaces(s="a  ") == ["a", "  "]
    assert split_keeping_spaces(s="abc  ") == ["abc", "  "]
    assert split_keeping_spaces(s="a b") == ["a", " ", "b"]
    assert split_keeping_spaces(s="a  b") == ["a", "  ", "b"]
    assert split_keeping_spaces(s="  a  b c   d ") == [
        "  ", "a", "  ", "b", " ", "c", "   ", "d", " "
    ]
    #
    from libtbx.str_utils import size_as_string_with_commas
    assert size_as_string_with_commas(0) == "0"
    assert size_as_string_with_commas(1) == "1"
    assert size_as_string_with_commas(-1) == "-1"
    assert size_as_string_with_commas(10) == "10"
    assert size_as_string_with_commas(100) == "100"
    assert size_as_string_with_commas(1000) == "1,000"
    assert size_as_string_with_commas(12345) == "12,345"
    assert size_as_string_with_commas(12345678) == "12,345,678"
    assert size_as_string_with_commas(-12345678) == "-12,345,678"
    #
    from libtbx.str_utils import show_string
    assert show_string("abc") == '"abc"'
    assert show_string("a'c") == '"a\'c"'
    assert show_string('a"c') == "'a\"c'"
    assert show_string('\'"c') == '"\'\\"c"'
    #
    from libtbx.str_utils import prefix_each_line
    assert prefix_each_line(prefix="^",
                            lines_as_one_string="""\
hello
world""") == """\
^hello
^world"""
    #
    from libtbx.str_utils import prefix_each_line_suffix
    assert prefix_each_line_suffix(prefix="^",
                                   lines_as_one_string="""\
hello
world""",
                                   suffix=" ") == """\
^hello
^world"""
    assert prefix_each_line_suffix(prefix="^",
                                   lines_as_one_string="""\
hello
world""",
                                   suffix=" ",
                                   rstrip=False) == """\
^hello%s
^world """ % " "
    #
    from libtbx.str_utils import show_sorted_by_counts
    from six.moves import cStringIO
    out = cStringIO()
    assert show_sorted_by_counts(label_count_pairs=[("b", 3), ("a", 3),
                                                    ("c", -2)],
                                 out=out,
                                 prefix="%")
    assert not show_diff(out.getvalue(), """\
%"a"  3
%"b"  3
%"c" -2
""")
    out = cStringIO()
    assert show_sorted_by_counts(label_count_pairs=[("b", -3), ("a", -3),
                                                    ("c", 2)],
                                 reverse=False,
                                 out=out,
                                 prefix="%",
                                 annotations=[None, "", "x"])
    assert not show_diff(out.getvalue(), """\
%"a" -3
%"b" -3
%"c"  2 x
""")
    #
    from libtbx.str_utils import line_breaker
    for string, expected_result in [
        ("", [""]), ("this is", ["this is"]), ("this is a", ["this is", "a"]),
        ("this is a sentence", ["this is", "a", "sentence"]),
        ("this is a longer sentence", ["this is", "a", "longer", "sentence"]),
        ("this is a very long sentence indeed",
         ["this is", "a very", "long", "sentence", "indeed"])
    ]:
        assert [block
                for block in line_breaker(string, width=7)] == expected_result
    #
    from libtbx.str_utils import StringIO
    out1 = cStringIO()
    out2 = StringIO()
    out3 = StringIO("Hello world!\n")
    print("Hello world!", file=out1)
    print("Hello world!", file=out2)
    try:
        print("Hello world!", file=out3)
    except AttributeError:
        pass
    else:
        raise Exception_expected
    out4 = pickle.loads(pickle.dumps(out2))
    out5 = pickle.loads(pickle.dumps(out3))
    assert out4.getvalue() == out1.getvalue() == out2.getvalue(
    ) == out5.getvalue()
    #
    from libtbx.str_utils import reformat_terminal_text
    txt1 = """
This is some
terminal-formatted
text which needs
to be reset.
"""
    assert (reformat_terminal_text(txt1) ==
            "This is some terminal-formatted text which needs to be reset.")
    txt2 = """
  This is more
  terminal-formatted
  text which needs
  to be reset.
"""
    #
    from libtbx.str_utils import strip_lines, rstrip_lines
    lines = ["  This is more ", "  terminal-formatted ", "  text "]
    assert (
        strip_lines(txt2) ==
        "\nThis is more\nterminal-formatted\ntext which needs\nto be reset.")
    assert (
        rstrip_lines(txt2) ==
        "\n  This is more\n  terminal-formatted\n  text which needs\n  to be reset."
    )
    #
    from libtbx.str_utils import expandtabs_track_columns

    def check(s):
        es, js = expandtabs_track_columns(s=s)
        assert len(js) == len(s)
        assert es == s.expandtabs()
        sr = "".join([es[j] for j in js])
        assert sr == s.replace("\t", " ")

    check("")
    check("\t")
    check("\t\t")
    check("\ty")
    check("x\ty")
    check("x\ty\tz")
    check("\txy\t\tz")
    check("abcdefg\txy\t\tz")
    check("ab defgh\txyz\t\tu")
    #
    from libtbx.str_utils import format_value
    assert format_value("%.4f", 1.2345678) == "1.2346"
    assert format_value("%.4f", None) == "  None"
    assert format_value("%.4f", None, replace_none_with="---") == "   ---"
    #
    from libtbx.str_utils import make_header
    out = StringIO()
    make_header("Header 1", out=out)
    assert (out.getvalue() == """
=================================== Header 1 ==================================

""")
    out = StringIO()
    make_header("Header 2", out=out)
    assert (out.getvalue() == """
=================================== Header 2 ==================================

""")
    #
    import sys
    from libtbx.str_utils import string_representation
    iset = list(range(130)) + list(range(250, 256))
    for i in iset:
        s = chr(i)
        for j in iset:
            ss = s + chr(j)
            sr = string_representation(string=ss,
                                       preferred_quote="'",
                                       alternative_quote='"')
            if sys.hexversion < 0x03000000:
                assert sr == repr(ss)
            else:
                assert eval(sr) == ss
    from libtbx.str_utils import framed_output
    out = StringIO()
    box = framed_output(out, frame='#')
    print("Hello, world!", file=box)
    box.close()
    assert (out.getvalue() == """
#################
# Hello, world! #
#################
""")
    out = StringIO()
    box = framed_output(out,
                        frame='-',
                        width=80,
                        center=True,
                        title="Refinement stats")
    box.write("r_free = 0.1234")
    box.write("  ")
    box.write("r_work = 0.1567")
    box.close()
    assert (out.getvalue() == """
|--------------------------------Refinement stats------------------------------|
|                       r_free = 0.1234  r_work = 0.1567                       |
|------------------------------------------------------------------------------|
""")
    out = StringIO()
    box = framed_output(out,
                        frame='-',
                        width=72,
                        prefix="    ",
                        title="Validation summary")
    print("Overall MolProbity score: 2.56", file=box)
    box.add_separator()
    print("""\
Ramachandran favored:  97.5 %
             outliers:  2.5 %
Rotamer outliers:       5.9 %
Clashscore:            10.9""",
          file=box)
    assert (out.getvalue() == "")
    del box
    assert (out.getvalue() == """
    |-Validation summary---------------------------------------------------|
    | Overall MolProbity score: 2.56                                       |
    |----------------------------------------------------------------------|
    | Ramachandran favored:  97.5 %                                        |
    |              outliers:  2.5 %                                        |
    | Rotamer outliers:       5.9 %                                        |
    | Clashscore:            10.9                                          |
    |----------------------------------------------------------------------|
""")
    from libtbx.str_utils import print_message_in_box
    out = StringIO()
    print_message_in_box(
        message="This is some terminal-formatted text which needs to be reset.",
        out=out,
        width=32,
        center=True,
        prefix="  ",
        frame='*')
    assert (out.getvalue() == """
  ********************************
  *         This is some         *
  *   terminal-formatted text    *
  *   which needs to be reset.   *
  ********************************
""")
    from libtbx.str_utils import make_big_header
    out = StringIO()
    make_big_header("Section title", out=out)
    assert (out.getvalue() == """
################################################################################
#                                Section title                                 #
################################################################################
""")
예제 #4
0
def exercise():
  from libtbx.test_utils import show_diff, Exception_expected
  import cPickle
  #
  from libtbx.str_utils import split_keeping_spaces
  assert split_keeping_spaces(s="") == []
  assert split_keeping_spaces(s=" ") == [" "]
  assert split_keeping_spaces(s="a") == ["a"]
  assert split_keeping_spaces(s="abc") == ["abc"]
  assert split_keeping_spaces(s=" a") == [" ", "a"]
  assert split_keeping_spaces(s="  a") == ["  ", "a"]
  assert split_keeping_spaces(s="  abc") == ["  ", "abc"]
  assert split_keeping_spaces(s="  abc ") == ["  ", "abc", " "]
  assert split_keeping_spaces(s="  abc  ") == ["  ", "abc", "  "]
  assert split_keeping_spaces(s="a ") == ["a", " "]
  assert split_keeping_spaces(s="a  ") == ["a", "  "]
  assert split_keeping_spaces(s="abc  ") == ["abc", "  "]
  assert split_keeping_spaces(s="a b") == ["a", " ", "b"]
  assert split_keeping_spaces(s="a  b") == ["a", "  ", "b"]
  assert split_keeping_spaces(s="  a  b c   d ") == [
    "  ", "a", "  ", "b", " ", "c", "   ", "d", " "]
  #
  from libtbx.str_utils import size_as_string_with_commas
  assert size_as_string_with_commas(0) == "0"
  assert size_as_string_with_commas(1) == "1"
  assert size_as_string_with_commas(-1) == "-1"
  assert size_as_string_with_commas(10) == "10"
  assert size_as_string_with_commas(100) == "100"
  assert size_as_string_with_commas(1000) == "1,000"
  assert size_as_string_with_commas(12345) == "12,345"
  assert size_as_string_with_commas(12345678) == "12,345,678"
  assert size_as_string_with_commas(-12345678) == "-12,345,678"
  #
  from libtbx.str_utils import show_string
  assert show_string("abc") == '"abc"'
  assert show_string("a'c") == '"a\'c"'
  assert show_string('a"c') == "'a\"c'"
  assert show_string('\'"c') == '"\'\\"c"'
  #
  from libtbx.str_utils import prefix_each_line
  assert prefix_each_line(prefix="^", lines_as_one_string="""\
hello
world""") == """\
^hello
^world"""
  #
  from libtbx.str_utils import prefix_each_line_suffix
  assert prefix_each_line_suffix(prefix="^", lines_as_one_string="""\
hello
world""", suffix=" ") == """\
^hello
^world"""
  assert prefix_each_line_suffix(prefix="^", lines_as_one_string="""\
hello
world""", suffix=" ", rstrip=False) == """\
^hello%s
^world """ % " "
  #
  from libtbx.str_utils import show_sorted_by_counts
  import cStringIO
  out = cStringIO.StringIO()
  assert show_sorted_by_counts(
    label_count_pairs=[("b", 3), ("a", 3), ("c", -2)],
    out=out, prefix="%")
  assert not show_diff(out.getvalue(), """\
%"a"  3
%"b"  3
%"c" -2
""")
  out = cStringIO.StringIO()
  assert show_sorted_by_counts(
    label_count_pairs=[("b", -3), ("a", -3), ("c", 2)], reverse=False,
     out=out, prefix="%", annotations=[None, "", "x"])
  assert not show_diff(out.getvalue(), """\
%"c"  2 x
%"a" -3
%"b" -3
""")
  #
  from libtbx.str_utils import line_breaker
  for string, expected_result in [
    ("", [""]),
    ("this is", ["this is"]),
    ("this is a", ["this is", "a"]),
    ("this is a sentence", ["this is", "a", "sentence"]),
    ("this is a longer sentence", ["this is", "a", "longer", "sentence"]),
    ("this is a very long sentence indeed",
      ["this is", "a very", "long", "sentence", "indeed"])]:
    assert [block for block in line_breaker(string, width=7)]==expected_result
  #
  from libtbx.str_utils import StringIO
  out1 = cStringIO.StringIO()
  out2 = StringIO()
  out3 = StringIO("Hello world!\n")
  print >> out1, "Hello world!"
  print >> out2, "Hello world!"
  try :
      print >> out3, "Hello world!"
  except AttributeError :
    pass
  else :
    raise Exception_expected
  out4 = cPickle.loads(cPickle.dumps(out2))
  out5 = cPickle.loads(cPickle.dumps(out3))
  assert out4.getvalue()==out1.getvalue()==out2.getvalue()==out5.getvalue()
  #
  from libtbx.str_utils import reformat_terminal_text
  txt1 = """
This is some
terminal-formatted
text which needs
to be reset.
"""
  assert (reformat_terminal_text(txt1) ==
          "This is some terminal-formatted text which needs to be reset.")
  txt2 = """
  This is more
  terminal-formatted
  text which needs
  to be reset.
"""
  #
  from libtbx.str_utils import strip_lines, rstrip_lines
  lines = ["  This is more ", "  terminal-formatted ", "  text "]
  assert (strip_lines(txt2) ==
    "\nThis is more\nterminal-formatted\ntext which needs\nto be reset.")
  assert (rstrip_lines(txt2) ==
    "\n  This is more\n  terminal-formatted\n  text which needs\n  to be reset."
  )
  #
  from libtbx.str_utils import expandtabs_track_columns
  def check(s):
    es,js = expandtabs_track_columns(s=s)
    assert len(js) == len(s)
    assert es == s.expandtabs()
    sr = "".join([es[j] for j in js])
    assert sr == s.replace("\t", " ")
  check("")
  check("\t")
  check("\t\t")
  check("\ty")
  check("x\ty")
  check("x\ty\tz")
  check("\txy\t\tz")
  check("abcdefg\txy\t\tz")
  check("ab defgh\txyz\t\tu")
  #
  from libtbx.str_utils import format_value
  assert format_value("%.4f", 1.2345678) == "1.2346"
  assert format_value("%.4f", None) == "  None"
  assert format_value("%.4f", None, replace_none_with="---") == "   ---"
  #
  from libtbx.str_utils import make_header
  out = StringIO()
  make_header("Header 1", out=out)
  assert (out.getvalue() == """
=================================== Header 1 ==================================

""")
  out = StringIO()
  make_header("Header 2", out=out)
  assert (out.getvalue() == """
=================================== Header 2 ==================================

""")
  #
  from libtbx.str_utils import string_representation
  iset = range(130) + range(250,256)
  for i in iset:
    s = chr(i)
    for j in iset:
      ss = s + chr(j)
      assert string_representation(
        string=ss, preferred_quote="'", alternative_quote='"') == repr(ss)
  from libtbx.str_utils import framed_output
  out = StringIO()
  box = framed_output(out, frame='#')
  print >> box, "Hello, world!"
  box.close()
  assert (out.getvalue() == """
#################
# Hello, world! #
#################
""")
  out = StringIO()
  box = framed_output(out, frame='-', width=80, center=True,
    title="Refinement stats")
  box.write("r_free = 0.1234")
  box.write("  ")
  box.write("r_work = 0.1567")
  box.close()
  assert (out.getvalue() == """
|--------------------------------Refinement stats------------------------------|
|                       r_free = 0.1234  r_work = 0.1567                       |
|------------------------------------------------------------------------------|
""")
  out = StringIO()
  box = framed_output(out, frame='-', width=72, prefix="    ",
    title="Validation summary")
  print >> box, "Overall MolProbity score: 2.56"
  box.add_separator()
  print >> box, """\
Ramachandran favored:  97.5 %
             outliers:  2.5 %
Rotamer outliers:       5.9 %
Clashscore:            10.9"""
  assert (out.getvalue() == "")
  del box
  assert (out.getvalue() == """
    |-Validation summary---------------------------------------------------|
    | Overall MolProbity score: 2.56                                       |
    |----------------------------------------------------------------------|
    | Ramachandran favored:  97.5 %                                        |
    |              outliers:  2.5 %                                        |
    | Rotamer outliers:       5.9 %                                        |
    | Clashscore:            10.9                                          |
    |----------------------------------------------------------------------|
""")
  from libtbx.str_utils import print_message_in_box
  out = StringIO()
  print_message_in_box(
    message="This is some terminal-formatted text which needs to be reset.",
    out=out,
    width=32,
    center=True,
    prefix="  ",
    frame='*')
  assert (out.getvalue() == """
  ********************************
  *         This is some         *
  *   terminal-formatted text    *
  *   which needs to be reset.   *
  ********************************
""")