From 795a5b71066ae93742cc93c4ad59cef13c9b8e1f Mon Sep 17 00:00:00 2001 From: Ramon Crehuet Date: Wed, 10 Jun 2020 18:33:36 +0200 Subject: [PATCH] Added space to separate field in output files. --- package/MDAnalysis/analysis/helanal.py | 30 +++++++++++++------------- 1 file changed, 15 insertions(+), 15 deletions(-) diff --git a/package/MDAnalysis/analysis/helanal.py b/package/MDAnalysis/analysis/helanal.py index c636ab69e3c..3ee8bd053c3 100644 --- a/package/MDAnalysis/analysis/helanal.py +++ b/package/MDAnalysis/analysis/helanal.py @@ -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: @@ -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) @@ -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)