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Solve slicing point reading issue
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Solve slicing point reading issue and update example with the failing case
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Misty-W committed Jul 5, 2024
1 parent 50305b6 commit d658ab5
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Showing 5 changed files with 172,332 additions and 11 deletions.
13 changes: 7 additions & 6 deletions aquapointer/analog/analog_settings_example
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@@ -1,9 +1,10 @@
7 7.3585242543498035 124.66370614359172 3000
10 30
poisson-disk 0 0 4 6 14
poisson-disk 0 0 4 6 5
filter gaussian-laplace 0.5
crop 33.5 9.0 35.0 35.0
6.528 -17.625 29.942 7.028 -17.625 29.942 6.528 -17.125 29.942
6.528 -17.625 30.442 7.028 -17.625 30.442 6.528 -17.125 30.442
6.528 -17.625 30.942 7.028 -17.625 30.942 6.528 -17.125 30.942
6.528 -17.625 31.442 7.028 -17.625 31.442 6.528 -17.125 31.442
crop 4.70 -12.0 5.0 5.0
2.702 -11.26 -9.197 3.202 -11.260 -9.197 2.702 -10.76 -9.197
2.702 -11.26 -9.697 3.202 -11.260 -9.697 2.702 -10.76 -9.697



12 changes: 7 additions & 5 deletions aquapointer/analog/automated_flow.py
Original file line number Diff line number Diff line change
Expand Up @@ -38,8 +38,9 @@ def rism_to_locations(rism_file, settings_file):

slicing_points = []
for line in slicing_points_lines:
sp_list = [float(s) for s in line.split()]
slicing_points.append(np.array([sp_list[0:3], sp_list[3:6], sp_list[6:]]))
sp_list = [float(s) for s in line.split()]
if sp_list != []:
slicing_points.append(np.array([sp_list[0:3], sp_list[3:6], sp_list[6:]]))

canvases = density_slices_by_planes(grid, slicing_points)

Expand Down Expand Up @@ -116,7 +117,7 @@ def executor(pulse_seq, num_samples, sim=QutipBackend):
dna_folder = f"{main_folder}/DNA"
rna_folder = f"{main_folder}/RNA"
wvv_folder = f"{main_folder}/4wvv"

sim_folder = f"{main_folder}/2a15_ph4"

def rism_file(path):
return f"{path}/prot_3drism.O.1.dx"
Expand All @@ -127,7 +128,8 @@ def rism_file(path):
rna_output_folder = f"{main_output_folder}/RNA"
wvv_folder = f"{main_output_folder}/4wvv"

sim_out_folder = f"{main_output_folder}/2a15_ph4"
locations = rism_to_locations(
rism_file(dna_folder), "aquapointer/analog/analog_settings_example"
rism_file(sim_folder), "aquapointer/analog/analog_settings_example"
)
np.savetxt(f"{dna_output_folder}/locations.txt", locations)
np.savetxt(f"{sim_out_folder}/locations.txt", locations)
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