diff --git a/pyef/.analysis.py.swp b/pyef/.analysis.py.swp new file mode 100644 index 0000000..7302c1e Binary files /dev/null and b/pyef/.analysis.py.swp differ diff --git a/pyef/analysis.py b/pyef/analysis.py index a662273..f517997 100644 --- a/pyef/analysis.py +++ b/pyef/analysis.py @@ -445,7 +445,7 @@ def calc_fullE(self, idx_atom, charge_range, xyz_file, atom_multipole_file): KJ_J = 10**-3 C_e = 1.6023*(10**-19) one_mol = 6.02*(10**23) - inv_eps = 1/5 + inv_eps = 1 lst_multipole_dict = Electrostatics.getmultipoles(atom_multipole_file) for idx in charge_range: atom_dict = lst_multipole_dict[idx] @@ -724,7 +724,6 @@ def getESPData(self, charge_types, ESPdata_filename): proc = subprocess.Popen(command_A, stdin=subprocess.PIPE, stdout=subprocess.PIPE, shell=True) calc_command = self.dict_of_calcs[key] commands = ['7', calc_command, '1', 'y', '0', 'q'] # for atomic charge type corresponding to dict key - if key == 'CHELPG': commands = ['7', calc_command, '1','\n', 'y', '0', 'q'] output = proc.communicate("\n".join(commands).encode())