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Added space to separate field in output files. #2733

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rcrehuet wants to merge 1 commit into from
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Added space to separate field in output files. #2733

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30 changes: 15 additions & 15 deletions package/MDAnalysis/analysis/helanal.py
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Original file line number Diff line number Diff line change
Expand Up @@ -376,28 +376,28 @@ def helanal_trajectory(universe, select="name CA",

#print out rotations across the helix to a file
with open(twist_filename, "a") as twist_output:
print(frame, end='', file=twist_output)
print(frame, end=' ', file=twist_output)
for loc_twist in twist:
print(loc_twist, end='', file=twist_output)
print(loc_twist, end=' ', file=twist_output)
print("", file=twist_output)

with open(bend_filename, "a") as bend_output:
print(frame, end='', file=bend_output)
print(frame, end=' ', file=bend_output)
for loc_bend in bending_angles:
print(loc_bend, end='', file=bend_output)
print(loc_bend, end=' ', file=bend_output)
print("", file=bend_output)

with open(screw_filename, "a") as rot_output:
print(frame, end='', file=rot_output)
print(frame, end=' ', file=rot_output)
for rotation in local_screw_angles:
print(rotation, end='', file=rot_output)
print(rotation, end=' ', file=rot_output)
print("", file=rot_output)

with open(tilt_filename, "a") as tilt_output:
print(frame, end='', file=tilt_output)
print(frame, end=' ', file=tilt_output)
for tilt in local_helix_axes:
print(np.rad2deg(mdamath.angle(tilt, ref_axis)),
end='', file=tilt_output)
end=' ', file=tilt_output)
print("", file=tilt_output)

with open(fitted_tilt_filename, "a") as tilt_output:
Expand All @@ -424,21 +424,21 @@ def helanal_trajectory(universe, select="name CA",
for row in bending_statistics_matrix:
for col in row:
formatted_angle = "{0:6.1f}".format(col[0])
print(formatted_angle, end='', file=mat_output)
print(formatted_angle, end=' ', file=mat_output)
print('', file=mat_output)

print('\nSD', file=mat_output)
for row in bending_statistics_matrix:
for col in row:
formatted_angle = "{0:6.1f}".format(col[1])
print(formatted_angle, end='', file=mat_output)
print(formatted_angle, end=' ', file=mat_output)
print('', file=mat_output)

print("\nABDEV", file=mat_output)
for row in bending_statistics_matrix:
for col in row:
formatted_angle = "{0:6.1f}".format(col[2])
print(formatted_angle, end='', file=mat_output)
print(formatted_angle, end=' ', file=mat_output)
print('', file=mat_output)

logger.info("Height: %g SD: %g ABDEV: %g (Angstroem)", height_mean, height_sd, height_abdev)
Expand Down Expand Up @@ -473,18 +473,18 @@ def helanal_trajectory(universe, select="name CA",
if start is None:
for item in range(4, len(residue_statistics[0]) + 4):
output = "{0:8d}".format(item)
print(output, end='', file=summary_output)
print(output, end=' ', file=summary_output)
else:
for item in range(start + 3, len(residue_statistics[0]) + start + 3):
output = "{0:8d}".format(item)
print(output, end='', file=summary_output)
print(output, end=' ', file=summary_output)
print('', file=summary_output)

for measure, name in zip(residue_statistics, measure_names):
print(name, end='', file=summary_output)
print(name, end=' ', file=summary_output)
for residue in measure:
output = "{0:8.1f}".format(residue)
print(output, end='', file=summary_output)
print(output, end=' ', file=summary_output)
print('', file=summary_output)


Expand Down