Add missing checks for C++ exceptions
This commit is contained in:
Richard Berger
@ -39,6 +39,20 @@ class MPIAbortException(Exception):
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# -------------------------------------------------------------------------
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class ExceptionCheck:
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"""Utility class to rethrow LAMMPS C++ exceptions as Python exceptions"""
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def __init__(self, lmp):
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self.lmp = lmp
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def __enter__(self):
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pass
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def __exit__(self, type, value, traceback):
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if self.lmp.has_exceptions and self.lmp.lib.lammps_has_error(self.lmp.lmp):
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raise self.lmp._lammps_exception
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# -------------------------------------------------------------------------
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class lammps(object):
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"""Create an instance of the LAMMPS Python class.
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@ -519,10 +533,9 @@ class lammps(object):
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"""
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if path: path = path.encode()
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else: return
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self.lib.lammps_file(self.lmp, path)
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if self.has_exceptions and self.lib.lammps_has_error(self.lmp):
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raise self._lammps_exception
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with ExceptionCheck(self):
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self.lib.lammps_file(self.lmp, path)
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# -------------------------------------------------------------------------
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@ -537,10 +550,9 @@ class lammps(object):
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"""
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if cmd: cmd = cmd.encode()
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else: return
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self.lib.lammps_command(self.lmp,cmd)
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if self.has_exceptions and self.lib.lammps_has_error(self.lmp):
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raise self._lammps_exception
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with ExceptionCheck(self):
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self.lib.lammps_command(self.lmp,cmd)
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# -------------------------------------------------------------------------
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@ -558,10 +570,9 @@ class lammps(object):
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narg = len(cmdlist)
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args = (c_char_p * narg)(*cmds)
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self.lib.lammps_commands_list.argtypes = [c_void_p, c_int, c_char_p * narg]
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self.lib.lammps_commands_list(self.lmp,narg,args)
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if self.has_exceptions and self.lib.lammps_has_error(self.lmp):
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raise self._lammps_exception
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with ExceptionCheck(self):
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self.lib.lammps_commands_list(self.lmp,narg,args)
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# -------------------------------------------------------------------------
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@ -576,10 +587,9 @@ class lammps(object):
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:type multicmd: string
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"""
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if type(multicmd) is str: multicmd = multicmd.encode()
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self.lib.lammps_commands_string(self.lmp,c_char_p(multicmd))
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if self.has_exceptions and self.lib.lammps_has_error(self.lmp):
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raise self._lammps_exception
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with ExceptionCheck(self):
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self.lib.lammps_commands_string(self.lmp,c_char_p(multicmd))
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# -------------------------------------------------------------------------
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@ -614,6 +624,7 @@ class lammps(object):
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periodicity = (3*c_int)()
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box_change = c_int()
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with ExceptionCheck(self):
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self.lib.lammps_extract_box(self.lmp,boxlo,boxhi,
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byref(xy),byref(yz),byref(xz),
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periodicity,byref(box_change))
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@ -649,6 +660,7 @@ class lammps(object):
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"""
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cboxlo = (3*c_double)(*boxlo)
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cboxhi = (3*c_double)(*boxhi)
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with ExceptionCheck(self):
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self.lib.lammps_reset_box(self.lmp,cboxlo,cboxhi,xy,yz,xz)
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# -------------------------------------------------------------------------
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@ -666,6 +678,8 @@ class lammps(object):
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"""
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if name: name = name.encode()
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else: return None
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with ExceptionCheck(self):
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return self.lib.lammps_get_thermo(self.lmp,name)
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# -------------------------------------------------------------------------
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@ -838,6 +852,7 @@ class lammps(object):
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elif dtype == LAMMPS_INT64_2D:
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self.lib.lammps_extract_atom.restype = POINTER(POINTER(c_int64))
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else: return None
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ptr = self.lib.lammps_extract_atom(self.lmp, name)
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if ptr: return ptr
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else: return None
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@ -872,38 +887,43 @@ class lammps(object):
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if type == LMP_TYPE_SCALAR:
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if style == LMP_STYLE_GLOBAL:
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self.lib.lammps_extract_compute.restype = POINTER(c_double)
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with ExceptionCheck(self):
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ptr = self.lib.lammps_extract_compute(self.lmp,id,style,type)
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return ptr[0]
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elif style == LMP_STYLE_ATOM:
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return None
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elif style == LMP_STYLE_LOCAL:
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self.lib.lammps_extract_compute.restype = POINTER(c_int)
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with ExceptionCheck(self):
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ptr = self.lib.lammps_extract_compute(self.lmp,id,style,type)
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return ptr[0]
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if type == LMP_TYPE_VECTOR:
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elif type == LMP_TYPE_VECTOR:
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self.lib.lammps_extract_compute.restype = POINTER(c_double)
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with ExceptionCheck(self):
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ptr = self.lib.lammps_extract_compute(self.lmp,id,style,type)
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return ptr
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if type == LMP_TYPE_ARRAY:
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elif type == LMP_TYPE_ARRAY:
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self.lib.lammps_extract_compute.restype = POINTER(POINTER(c_double))
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with ExceptionCheck(self):
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ptr = self.lib.lammps_extract_compute(self.lmp,id,style,type)
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return ptr
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if type == LMP_SIZE_COLS:
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elif type == LMP_SIZE_COLS:
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if style == LMP_STYLE_GLOBAL \
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or style == LMP_STYLE_ATOM \
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or style == LMP_STYLE_LOCAL:
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self.lib.lammps_extract_compute.restype = POINTER(c_int)
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with ExceptionCheck(self):
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ptr = self.lib.lammps_extract_compute(self.lmp,id,style,type)
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return ptr[0]
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if type == LMP_SIZE_VECTOR \
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or type == LMP_SIZE_ROWS:
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elif type == LMP_SIZE_VECTOR or type == LMP_SIZE_ROWS:
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if style == LMP_STYLE_GLOBAL \
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or style == LMP_STYLE_LOCAL:
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self.lib.lammps_extract_compute.restype = POINTER(c_int)
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with ExceptionCheck(self):
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ptr = self.lib.lammps_extract_compute(self.lmp,id,style,type)
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return ptr[0]
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@ -947,12 +967,14 @@ class lammps(object):
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if style == LMP_STYLE_GLOBAL:
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if type in (LMP_TYPE_SCALAR, LMP_TYPE_VECTOR, LMP_TYPE_ARRAY):
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self.lib.lammps_extract_fix.restype = POINTER(c_double)
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with ExceptionCheck(self):
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ptr = self.lib.lammps_extract_fix(self.lmp,id,style,type,nrow,ncol)
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result = ptr[0]
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self.lib.lammps_free(ptr)
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return result
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elif type in (LMP_SIZE_VECTOR, LMP_SIZE_ROWS, LMP_SIZE_COLS):
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self.lib.lammps_extract_fix.restype = POINTER(c_int)
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with ExceptionCheck(self):
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ptr = self.lib.lammps_extract_fix(self.lmp,id,style,type,nrow,ncol)
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return ptr[0]
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else:
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@ -967,6 +989,7 @@ class lammps(object):
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self.lib.lammps_extract_fix.restype = POINTER(c_int)
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else:
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return None
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with ExceptionCheck(self):
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ptr = self.lib.lammps_extract_fix(self.lmp,id,style,type,nrow,ncol)
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if type == LMP_SIZE_COLS:
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return ptr[0]
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@ -982,6 +1005,7 @@ class lammps(object):
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self.lib.lammps_extract_fix.restype = POINTER(c_int)
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else:
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return None
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with ExceptionCheck(self):
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ptr = self.lib.lammps_extract_fix(self.lmp,id,style,type,nrow,ncol)
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if type in (LMP_TYPE_VECTOR, LMP_TYPE_ARRAY):
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return ptr
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@ -1026,6 +1050,7 @@ class lammps(object):
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if group: group = group.encode()
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if vartype == LMP_VAR_EQUAL:
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self.lib.lammps_extract_variable.restype = POINTER(c_double)
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with ExceptionCheck(self):
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ptr = self.lib.lammps_extract_variable(self.lmp,name,group)
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if ptr: result = ptr[0]
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else: return None
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@ -1035,6 +1060,7 @@ class lammps(object):
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nlocal = self.extract_global("nlocal")
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result = (c_double*nlocal)()
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self.lib.lammps_extract_variable.restype = POINTER(c_double)
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with ExceptionCheck(self):
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ptr = self.lib.lammps_extract_variable(self.lmp,name,group)
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if ptr:
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for i in range(nlocal): result[i] = ptr[i]
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@ -1062,6 +1088,7 @@ class lammps(object):
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else: return -1
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if value: value = str(value).encode()
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else: return -1
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with ExceptionCheck(self):
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return self.lib.lammps_set_variable(self.lmp,name,value)
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# -------------------------------------------------------------------------
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@ -1078,13 +1105,15 @@ class lammps(object):
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def gather_atoms(self,name,type,count):
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if name: name = name.encode()
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natoms = self.get_natoms()
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with ExceptionCheck(self):
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if type == 0:
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data = ((count*natoms)*c_int)()
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self.lib.lammps_gather_atoms(self.lmp,name,type,count,data)
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elif type == 1:
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data = ((count*natoms)*c_double)()
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self.lib.lammps_gather_atoms(self.lmp,name,type,count,data)
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else: return None
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else:
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return None
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return data
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# -------------------------------------------------------------------------
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@ -1092,24 +1121,28 @@ class lammps(object):
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def gather_atoms_concat(self,name,type,count):
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if name: name = name.encode()
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natoms = self.get_natoms()
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with ExceptionCheck(self):
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if type == 0:
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data = ((count*natoms)*c_int)()
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self.lib.lammps_gather_atoms_concat(self.lmp,name,type,count,data)
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elif type == 1:
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data = ((count*natoms)*c_double)()
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self.lib.lammps_gather_atoms_concat(self.lmp,name,type,count,data)
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else: return None
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else:
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return None
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return data
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def gather_atoms_subset(self,name,type,count,ndata,ids):
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if name: name = name.encode()
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with ExceptionCheck(self):
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if type == 0:
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data = ((count*ndata)*c_int)()
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self.lib.lammps_gather_atoms_subset(self.lmp,name,type,count,ndata,ids,data)
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elif type == 1:
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data = ((count*ndata)*c_double)()
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self.lib.lammps_gather_atoms_subset(self.lmp,name,type,count,ndata,ids,data)
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else: return None
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else:
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return None
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return data
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# -------------------------------------------------------------------------
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@ -1125,12 +1158,14 @@ class lammps(object):
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def scatter_atoms(self,name,type,count,data):
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if name: name = name.encode()
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with ExceptionCheck(self):
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self.lib.lammps_scatter_atoms(self.lmp,name,type,count,data)
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# -------------------------------------------------------------------------
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def scatter_atoms_subset(self,name,type,count,ndata,ids,data):
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if name: name = name.encode()
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with ExceptionCheck(self):
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self.lib.lammps_scatter_atoms_subset(self.lmp,name,type,count,ndata,ids,data)
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# return vector of atom/compute/fix properties gathered across procs
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@ -1144,36 +1179,42 @@ class lammps(object):
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def gather(self,name,type,count):
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if name: name = name.encode()
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natoms = self.get_natoms()
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with ExceptionCheck(self):
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if type == 0:
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data = ((count*natoms)*c_int)()
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self.lib.lammps_gather(self.lmp,name,type,count,data)
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elif type == 1:
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data = ((count*natoms)*c_double)()
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self.lib.lammps_gather(self.lmp,name,type,count,data)
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else: return None
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else:
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return None
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return data
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def gather_concat(self,name,type,count):
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if name: name = name.encode()
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natoms = self.get_natoms()
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with ExceptionCheck(self):
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if type == 0:
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data = ((count*natoms)*c_int)()
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self.lib.lammps_gather_concat(self.lmp,name,type,count,data)
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elif type == 1:
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data = ((count*natoms)*c_double)()
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self.lib.lammps_gather_concat(self.lmp,name,type,count,data)
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else: return None
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else:
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return None
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return data
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def gather_subset(self,name,type,count,ndata,ids):
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if name: name = name.encode()
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with ExceptionCheck(self):
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if type == 0:
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data = ((count*ndata)*c_int)()
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self.lib.lammps_gather_subset(self.lmp,name,type,count,ndata,ids,data)
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elif type == 1:
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data = ((count*ndata)*c_double)()
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self.lib.lammps_gather_subset(self.lmp,name,type,count,ndata,ids,data)
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else: return None
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else:
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return None
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return data
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# scatter vector of atom/compute/fix properties across procs
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@ -1187,10 +1228,12 @@ class lammps(object):
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def scatter(self,name,type,count,data):
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if name: name = name.encode()
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with ExceptionCheck(self):
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self.lib.lammps_scatter(self.lmp,name,type,count,data)
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def scatter_subset(self,name,type,count,ndata,ids,data):
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if name: name = name.encode()
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with ExceptionCheck(self):
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self.lib.lammps_scatter_subset(self.lmp,name,type,count,ndata,ids,data)
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# -------------------------------------------------------------------------
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@ -1328,6 +1371,7 @@ class lammps(object):
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POINTER(c_int*n), POINTER(c_double*three_n),
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POINTER(c_double*three_n),
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POINTER(self.c_imageint*n), c_int]
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with ExceptionCheck(self):
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return self.lib.lammps_create_atoms(self.lmp, n, id_lmp, type_lmp, x_lmp, v_lmp, img_lmp, se_lmp)
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# -------------------------------------------------------------------------
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@ -1538,9 +1582,11 @@ class lammps(object):
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if category not in self._available_styles:
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self._available_styles[category] = []
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with ExceptionCheck(self):
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nstyles = self.lib.lammps_style_count(self.lmp, category.encode())
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sb = create_string_buffer(100)
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for idx in range(nstyles):
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with ExceptionCheck(self):
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self.lib.lammps_style_name(self.lmp, category.encode(), idx, sb, 100)
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self._available_styles[category].append(sb.value.decode())
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return self._available_styles[category]
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@ -1607,6 +1653,7 @@ class lammps(object):
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cCaller = caller
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self.callback[fix_name] = { 'function': cFunc, 'caller': caller }
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with ExceptionCheck(self):
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self.lib.lammps_set_fix_external_callback(self.lmp, fix_name.encode(), cFunc, cCaller)
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