Update core.py

python/lammps/core.py

@@ -210,6 +210,15 @@ class lammps(object):
     self.lib.lammps_gather_bonds.argtypes = [c_void_p,c_void_p]
     self.lib.lammps_gather_bonds.restype = None
 
+    self.lib.lammps_gather_angles.argtypes = [c_void_p,c_void_p]
+    self.lib.lammps_gather_angles.restype = None
+
+    self.lib.lammps_gather_dihedrals.argtypes = [c_void_p,c_void_p]
+    self.lib.lammps_gather_dihedrals.restype = None
+
+    self.lib.lammps_gather_impropers.argtypes = [c_void_p,c_void_p]
+    self.lib.lammps_gather_impropers.restype = None    
+    
     self.lib.lammps_gather.argtypes = [c_void_p,c_char_p,c_int,c_int,c_void_p]
     self.lib.lammps_gather.restype = None
 
@@ -1299,6 +1308,75 @@ class lammps(object):
 
   # -------------------------------------------------------------------------
 
+  def gather_angles(self):
+    """Retrieve global list of angles
+
+    This is a wrapper around the :cpp:func:`lammps_gather_angles`
+    function of the C-library interface.
+
+    This function returns a tuple with the number of angles and a
+    flat list of ctypes integer values with the angle type, angle atom1,
+    angle atom2, angle atom3 for each angle.
+
+    .. versionadded:: 28Jan2023
+
+    :return: a tuple with the number of angles and a list of c_int or c_long
+    :rtype: (int, 4*nangles*c_tagint)
+    """
+    nangles = self.extract_global("nangles")
+    with ExceptionCheck(self):
+        data = ((4*nangles)*self.c_tagint)()
+        self.lib.lammps_gather_angles(self.lmp,data)
+        return nangles,data
+
+  # -------------------------------------------------------------------------
+  
+  def gather_dihedrals(self):
+    """Retrieve global list of dihedrals
+
+    This is a wrapper around the :cpp:func:`lammps_gather_dihedrals`
+    function of the C-library interface.
+
+    This function returns a tuple with the number of dihedrals and a
+    flat list of ctypes integer values with the dihedral type, dihedral atom1,
+    dihedral atom2, dihedral atom3, dihedral atom4 for each dihedral.
+
+    .. versionadded:: 28Jan2023
+
+    :return: a tuple with the number of dihedrals and a list of c_int or c_long
+    :rtype: (int, 5*ndihedrals*c_tagint)
+    """
+    ndihedrals = self.extract_global("ndihedrals")
+    with ExceptionCheck(self):
+        data = ((5*ndihedrals)*self.c_tagint)()
+        self.lib.lammps_gather_dihedrals(self.lmp,data)
+        return ndihedrals,data
+
+  # -------------------------------------------------------------------------
+
+  def gather_impropers(self):
+    """Retrieve global list of impropers
+
+    This is a wrapper around the :cpp:func:`lammps_gather_impropers`
+    function of the C-library interface.
+
+    This function returns a tuple with the number of impropers and a
+    flat list of ctypes integer values with the improper type, improper atom1,
+    improper atom2, improper atom3, improper atom4 for each improper.
+
+    .. versionadded:: 28Jan2023
+
+    :return: a tuple with the number of impropers and a list of c_int or c_long
+    :rtype: (int, 5*nimpropers*c_tagint)
+    """
+    nimpropers = self.extract_global("nimpropers")
+    with ExceptionCheck(self):
+        data = ((5*nimpropers)*self.c_tagint)()
+        self.lib.lammps_gather_impropers(self.lmp,data)
+        return nimpropers,data
+
+  # -------------------------------------------------------------------------  
+  
   # return vector of atom/compute/fix properties gathered across procs
   # 3 variants to match src/library.cpp
   # name = atom property recognized by LAMMPS in atom->extract()