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few typos fixed.
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anooplab committed Jul 1, 2022
1 parent 3b29b42 commit c6f2cdc
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Showing 2 changed files with 3 additions and 3 deletions.
2 changes: 1 addition & 1 deletion pyar/scan.py
Original file line number Diff line number Diff line change
Expand Up @@ -18,7 +18,7 @@ def generate_guess_for_bonding(molecule_id, seed, monomer, a, b,
orientations = []
fun = partial(ab_dist, a, b, monomer, seed)
for i in range(number_of_orientations):
x = global_opt(funt, my_bounds, args=(a, b, monomer, seed),
x = global_opt(fun, my_bounds,
polish=True, disp=True, workers=-1)
print(x.message)
filename_prefix = "aai_"
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4 changes: 2 additions & 2 deletions pyar/tabu.py
Original file line number Diff line number Diff line change
Expand Up @@ -110,13 +110,13 @@ def merge_two_molecules(vector, seed_input, monomer_input,
while contact:
tabu_logger.debug("moving by small steps")
monomer.translate(tiny_steps)
contact = check_close_contact(seed_here, monomer_here, distance_scaling)
contact = check_close_contact(seed, monomer, distance_scaling)

# step_counter += 1
else:
while contact:
monomer.translate(-1*tiny_steps)
contact = check_close_contact(seed_here, monomer_here, distance_scaling)
contact = check_close_contact(seed, monomer, distance_scaling)


# lower_distance = np.zeros(3)
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