Mercurial > repos > chemteam > fastpca
diff NEQGamma.py @ 3:9ca30ad95444 draft default tip
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
author | chemteam |
---|---|
date | Fri, 13 Nov 2020 19:37:55 +0000 |
parents | 6f2029791c94 |
children |
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--- a/NEQGamma.py Fri Sep 11 21:55:57 2020 +0000 +++ b/NEQGamma.py Fri Nov 13 19:37:55 2020 +0000 @@ -129,17 +129,18 @@ dist = open(output, "w") frict = open(output_frict, "w") - dist.write( - "#x force_integral frict_coeff wdiss corrected_force_integral\n") + dist.write('\t'.join(('#x', 'force_integral', 'frict_coeff', + 'wdiss', 'corrected_force_integral\n'))) for i in range(length_data): - dist.write("{:15.8f} {:20.8f} {:20.8f} {:20.8f} {:20.8f}\n".format( + dist.write("{:.8f}\t{:.8f}\t{:.8f}\t{:.8f}\t{:.8f}\n".format( x[i], av_forceintegral[i], av_intcorr[i], wdiss[i], av_forceintegral[i] - wdiss[i])) - frict.write("""#x ACF frict_coeff """ - """gauss_filtered_frict_coeff av_window_frict_coeff\n""") + frict.write('\t'.join(('#x', 'ACF', 'frict_coeff', + 'gauss_filtered_frict_coeff', + 'av_window_frict_coeff\n'))) for i in range(length_data): - frict.write("{:15.8f} {:20.8f} {:20.8f} {:20.8f} {:20.8f}\n".format( + frict.write("{:.8f}\t{:.8f}\t{:.8f}\t{:.8f}\t{:.8f}\n".format( x[i], autocorr_set[i], av_intcorr[i], blurred[i], runn_av[i])) dist.close() @@ -149,7 +150,7 @@ def main(): - parser = argparse.ArgumentParser(description="""dcTMD friciton correction + parser = argparse.ArgumentParser(description="""dcTMD friction correction (please cite: Wolf, S., Stock, G. Targeted Molecular Dynamics Calculations of Free Energy Profiles Using a Nonequilibrium Friction Correction. J. Chem. Theory Comput. 2018, 14(12), 6175-6182,