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Changed dielectric to one #22

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Feb 22, 2024
Merged

Changed dielectric to one #22

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Binary file added pyef/.analysis.py.swp
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3 changes: 1 addition & 2 deletions pyef/analysis.py
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Original file line number Diff line number Diff line change
Expand Up @@ -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]
Expand Down Expand Up @@ -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())
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