[1] Error pragma

polyply/src/top_parser.py

@@ -63,7 +63,8 @@ def __init__(self, topology, cwdir=None):
  }
  self.pragma_actions = {
  '#define': self.parse_define,
- '#include': self.parse_include
+ '#include': self.parse_include,
+ '#error': self.parse_error,
  }
 
  def dispatch(self, line):
@@ -392,9 +393,30 @@ def _molecule(self, line, lineno=0):
  """
  self.current_itp.append(line)
 
+ def parse_error(self, line, lineno=0):
+ """
+ Parse the #error statement.
+ """
+ if self.current_meta:
+ # In this case the #error is enclosed in an
+ # #ifdef statement. However tag of the #ifdef
+ # has not been defined previously. Thus the
+ # error is not triggered.
+ if self.current_meta["condition"] == "ifdef"\
+ and self.current_meta["tag"] not in self.topology.defines:
+ return
+ # the #error file is enlosed in an #ifndef
+ # so if tag is defined, we ignore this #error
+ elif self.current_meta["condition"] == "ifndef"\
+ and self.current_meta["tag"] in self.topology.defines:
+ return
+ # we remove the #error
+ msg = line[7:]
+ raise NotImplementedError(msg)
+
  def parse_define(self, line):
  """
- Parse define statemetns
+ Parse define statements
  """
  tokens = line.split()
 

polyply/tests/test_top_parser.py

@@ -384,6 +384,55 @@ def test_skip_directives(lines):
  "gen-pairs":'no',
  "fudgeLJ":1.0,
  "fudgeQQ":1.0}
+ @staticmethod
+ @pytest.mark.parametrize('lines', (
+ """
+ #define GMXERROR
+ #ifdef GMXERROR
+ #error "This will raise an error."
+ #endif
+ """,
+ """
+ #error "This will raise an error."
+ """,
+ ))
+ def test_error_parsing(lines):
+ """
+ Test that the #error pragma raises an error.
+ """
+ new_lines = textwrap.dedent(lines)
+ new_lines = new_lines.splitlines()
+ force_field = vermouth.forcefield.ForceField(name='test_ff')
+ top = Topology(force_field, name="test")
+ with pytest.raises(NotImplementedError) as err_info:
+ polyply.src.top_parser.read_topology(new_lines, top)
+ assert str(err_info.value) == "\"This will raise an error.\""
+
+ @staticmethod
+ @pytest.mark.parametrize('lines', (
+ """
+ #define NOERROR
+ #ifdef GMXERROR
+ #error "This will raise an error."
+ #endif
+ """,
+ """
+ #define NOERROR
+ #ifndef NOERROR
+ #error This will raise an error.
+ #endif
+ """,
+ ))
+ def test_error_skipped(lines):
+ """
+ Test that the #error pragma is skipped when not defined.
+ """
+ new_lines = textwrap.dedent(lines)
+ new_lines = new_lines.splitlines()
+ force_field = vermouth.forcefield.ForceField(name='test_ff')
+ top = Topology(force_field, name="test")
+ polyply.src.top_parser.read_topology(new_lines, top)
+ assert top.defines == {'NOERROR': True}
 
 def test_consistency():
  """