# Check the captured line has Fortran namelist variables and store them.
...
...
@@ -726,10 +714,7 @@ class AMBERParser(AmberC.AMBERParserBase):
matchNameDict,onlyCaseSensitive,
stopOnFirstLine)isnotTrue:
whileTrue:
# lastLine = parser.fIn.readline()
lastLine=self.peekline(parser)
# self.lastfInLine = lastLine
# self.lastfInMatcher = currentMatcherId
self.firstLine+=1
ifnotlastLine:
break
...
...
@@ -951,21 +936,6 @@ class AMBERParser(AmberC.AMBERParserBase):
subMatchers=mdoutKeywordsSimpleMatchers
)
########################################
# subMatcher for MD geometry that was used for the finished SCF cycle (see word 'preceding' in the description)
#geometryMDSubMatcher = SM (name = 'GeometryMD',
# startReStr = r"\s*(?:A|Final a)tomic structure \(and velocities\) as used in the preceding time step:",
# sections = ['section_system'],
# subMatchers = [
# SM (r"\s*x \[A\]\s*y \[A\]\s*z \[A\]\s*Atom"),
# SM (startReStr = r"\s*atom\s+(?P<x_fhi_aims_geometry_atom_positions_x__angstrom>[-+0-9.]+)\s+(?P<x_fhi_aims_geometry_atom_positions_y__angstrom>[-+0-9.]+)\s+(?P<x_fhi_aims_geometry_atom_positions_z__angstrom>[-+0-9.]+)\s+(?P<x_fhi_aims_geometry_atom_labels>[a-zA-Z]+)",
# repeats = True,
# subMatchers = [
# SM (r"\s*velocity\s+(?P<x_fhi_aims_geometry_atom_velocity_x__angstrom_ps_1>[-+0-9.]+)\s+(?P<x_fhi_aims_geometry_atom_velocity_y__angstrom_ps_1>[-+0-9.]+)\s+(?P<x_fhi_aims_geometry_atom_velocity_z__angstrom_ps_1>[-+0-9.]+)")