DOI: 10.5281/zenodo.4954580
title: Project files provided as supporting information to the manuscript "A journey through mapping space: characterising the statistical and metric properties of reduced representations of macromolecules"

description: <strong>README file to the project files provided as supporting information to the manuscript "A journey through mapping space: characterising the statistical and metric properties of reduced representations of macromolecules"</strong> June 15, 2021 Authors: Roberto Menichetti, Marco Giulini and Raffaello Potestio ================================== The dataset contains the following files (organised by figures in the manuscript): fig1:<br> - fig1_abc/Wang_land_214_min.dat : mapping employed in fig1 (a)<br> - fig1_abc/Rand_214.dat : mapping employed in fig1 (b)<br> - fig1_abc/Wang_land_214_max.dat : mapping employed in fig1 (c)<br> - fig1_de/Mapping_1.dat : reference mapping employed in fig1 (d,e)<br> - fig1_de/Mapping_1_parallel.dat : mapping parallel to Mapping_1.dat<br> - fig1_de/Mapping_2.dat : mapping orthogonal to Mapping_1.dat fig10:<br> - Derivative_win_390-440.dat : entropy derivative over the window 390-440<br> - Derivative_win_415-465.dat : entropy derivative over the window 415-465 <br> - Derivative_win_440-490.dat : entropy derivative over the window 440-490 <br> - Derivative_win_465-515.dat : entropy derivative over the window 465-515 <br> - Derivative_win_490-540.dat : entropy derivative over the window 490-540 <br> - Derivative_win_515-565.dat : entropy derivative over the window 515-565 <br> - Derivative_win_540-590.dat : entropy derivative over the window 540-590 <br> - Derivative_win_565-615.dat : entropy derivative over the window 565-615 <br> - Derivative_win_590-640.dat : entropy derivative over the window 590-640 <br> - Derivative_win_615-665.dat : entropy derivative over the window 615-665 <br> - Derivative_win_640-690.dat : entropy derivative over the window 640-690 <br> - Derivative_win_665-715.dat : entropy derivative over the window 665-715 <br> - Derivative_win_690-740.dat : entropy derivative over the window 690-740 <br> - Derivative_win_715-765.dat : entropy derivative over the window 715-765 <br> - Derivative_win_740-790.dat : entropy derivative over the window 740-790 <br> - Derivative_win_765-815.dat : entropy derivative over the window 765-815 <br> - Derivative_win_790-840.dat : entropy derivative over the window 790-840<br> - Final_derivative_matched.dat : matched entropy derivative (pflat = 0.95, bin width = 0.2)<br> - Final_derivative_matched_b0.5.dat : matched entropy derivative (pflat = 0.95, bin width = 0.5)<br> - Final_derivative_matched_p0.9b0.2.dat : matched entropy derivative (pflat = 0.9, bin width = 0.2) fig11:<br> - N_1070/Final_dos.dat : density of states with N=1070<br> - N_1070/Mapping_norm_histo_NCG_1070.dat : random histogram with N=1070<br> - N_1284/Final_dos.dat : density of states with N=1284<br> - N_1284/Mapping_norm_histo_NCG_1284.dat : random histogram with N=1284<br> - N_1498/Final_dos.dat : density of states with N=1498<br> - N_1498/Mapping_norm_histo_NCG_1498.dat : random histogram with N=1498<br> - N_214/Final_dos.dat : density of states with N=214<br> - N_214/Mapping_norm_histo_NCG_214.dat : random histogram with N=214<br> - N_428/Final_dos.dat : density of states with N=428<br> - N_428/Mapping_norm_histo_NCG_428.dat : random histogram with N=428<br> - N_642/Final_dos.dat : density of states with N=642<br> - N_642/Mapping_norm_histo_NCG_642.dat : random histogram with N=642<br> - N_856/Final_dos.dat : density of states with N=856<br> - N_856/Mapping_norm_histo_NCG_856.dat : random histogram with N=856 fig12:<br> - Cv_IN_1070_dos.dat : heat capacity at N=1070<br> - Cv_IN_1284_dos.dat : heat capacity at N=1284<br> - Cv_IN_1498_dos.dat : heat capacity at N=1498<br> - Cv_IN_214_dos.dat : heat capacity at N=214<br> - Cv_IN_428_dos.dat : heat capacity at N=428<br> - Cv_IN_642_dos.dat : heat capacity at N=642<br> - Cv_IN_856_dos.dat : heat capacity at N=856 fig13:<br> - wlrandomrepr_N856_1200_sigma5.csv : sketch map of fig 13 (a)<br> - wlrandomrepr_N856_1200_sigma20.csv : sketch map of fig 13 (b) fig2:<br> - Mapping_norm_histo_NCG_107.dat : random histogram at N = 107<br> - Mapping_norm_histo_NCG_1070.dat : random histogram at N = 1070<br> - Mapping_norm_histo_NCG_1177.dat : random histogram at N = 1177<br> - Mapping_norm_histo_NCG_1284.dat : random histogram at N = 1284<br> - Mapping_norm_histo_NCG_1391.dat : random histogram at N = 1391<br> - Mapping_norm_histo_NCG_1498.dat : random histogram at N = 1498<br> - Mapping_norm_histo_NCG_1605.dat : random histogram at N = 1605<br> - Mapping_norm_histo_NCG_214.dat : random histogram at N = 214<br> - Mapping_norm_histo_NCG_321.dat : random histogram at N = 321<br> - Mapping_norm_histo_NCG_428.dat : random histogram at N = 428<br> - Mapping_norm_histo_NCG_53.dat : random histogram at N = 53<br> - Mapping_norm_histo_NCG_535.dat : random histogram at N = 535<br> - Mapping_norm_histo_NCG_642.dat : random histogram at N = 642<br> - Mapping_norm_histo_NCG_749.dat : random histogram at N = 749<br> - Mapping_norm_histo_NCG_856.dat : random histogram at N = 856<br> - Mapping_norm_histo_NCG_963.dat : random histogram at N = 963 fig3:<br> - Scaling_average_min_max_ran.dat : average and standard deviation of random histograms<br> - WL_Norm_min_max_N.dat : maximum and minimum of WL histograms fig4:<br> - Final_derivative_matched.dat : first derivative<br> - Final_dos.dat : density of states<br> - Final_sec_der.dat : second derivative<br> - Mapping_norm_histo_NCG_856.dat : random histogram fig5:<br> - 856_random_cosines_gnu.txt : data set of cosines extracted from random mappings<br> - 856_wl_cosines_gnu.txt : data set of cosines extracted from WL mappings<br> - WL_cos_min_max_N.dat : maximum and minimum of WL cosine histograms<br> - lowest_cos_856_mapping_one.txt : right mapping shown in subfigure fig5 (a)<br> - lowest_cos_856_mapping_two.txt : left mapping shown in subfigure fig5 (a)<br> - random_cos_min_max_N.dat : maximum and minimum of random cosine histograms fig6-7:<br> - Critical_Leg_transf_IN_1070_dos.dat : Legendre-Fenchel transform for N = 1070 computed for the value of the inverse temperature such that the heat capacity has the highest value, as a function of the squared norm.<br> - Critical_Leg_transf_IN_1284_dos.dat : Legendre-Fenchel transform for N = 1284 computed for the value of the inverse temperature such that the heat capacity has the highest value, as a function of the squared norm.<br> - Critical_Leg_transf_IN_1498_dos.dat : Legendre-Fenchel transform for N = 1498 computed for the value of the inverse temperature such that the heat capacity has the highest value, as a function of the squared norm.<br> - Critical_Leg_transf_IN_214_dos.dat : Legendre-Fenchel transform for N = 214 computed for the value of the inverse temperature such that the heat capacity has the highest value, as a function of the squared norm.<br> - Critical_Leg_transf_IN_428_dos.dat : Legendre-Fenchel transform for N = 428 computed for the value of the inverse temperature such that the heat capacity has the highest value, as a function of the squared norm.<br> - Critical_Leg_transf_IN_642_dos.dat : Legendre-Fenchel transform for N = 642 computed for the value of the inverse temperature such that the heat capacity has the highest value, as a function of the squared norm.<br> - Critical_Leg_transf_IN_856_dos.dat : Legendre-Fenchel transform for N = 856 computed for the value of the inverse temperature such that the heat capacity has the highest value, as a function of the squared norm.<br> - Cv_IN_1070_dos.dat : Heat capacity for N = 1070 as a function of the inverse temperature.<br> - Cv_IN_1284_dos.dat : Heat capacity for N = 1284 as a function of the inverse temperature.<br> - Cv_IN_1498_dos.dat : Heat capacity for N = 1498 as a function of the inverse temperature.<br> - Cv_IN_214_dos.dat : Heat capacity for N = 214 as a function of the inverse temperature.<br> - Cv_IN_428_dos.dat : Heat capacity for N = 428 as a function of the inverse temperature.<br> - Cv_IN_642_dos.dat : Heat capacity for N = 642 as a function of the inverse temperature.<br> - Cv_IN_856_dos.dat : Heat capacity for N = 856 as a function of the inverse temperature.<br> - Emin_IN_1070_dos.dat : Value of the energy for N = 1070 in correspondence of which the Legendre-Fenchel transform has its minimum<br> - Emin_IN_1284_dos.dat : Value of the energy for N = 1284 in correspondence of which the Legendre-Fenchel transform has its minimum<br> - Emin_IN_1498_dos.dat : Value of the energy for N = 1498 in correspondence of which the Legendre-Fenchel transform has its minimum<br> - Emin_IN_214_dos.dat : Value of the energy for N = 214 in correspondence of which the Legendre-Fenchel transform has its minimum<br> - Emin_IN_428_dos.dat : Value of the energy for N = 428 in correspondence of which the Legendre-Fenchel transform has its minimum<br> - Emin_IN_642_dos.dat : Value of the energy for N = 642 in correspondence of which the Legendre-Fenchel transform has its minimum<br> - Emin_IN_856_dos.dat : Value of the energy for N = 856 in correspondence of which the Legendre-Fenchel transform has its minimum<br> - Flipped_IN_1070_dos.dat : Logarithm of the density of states as a function of the squared norm for the case with N = 1070, as a function of the negative squared norm and shifted by the largest value of the norm covered.<br> - Flipped_IN_1284_dos.dat : Logarithm of the density of states as a function of the squared norm for the case with N = 1284, as a function of the negative squared norm and shifted by the largest value of the norm covered.<br> - Flipped_IN_1498_dos.dat : Logarithm of the density of states as a function of the squared norm for the case with N = 1498, as a function of the negative squared norm and shifted by the largest value of the norm covered.<br> - Flipped_IN_214_dos.dat : Logarithm of the density of states as a function of the squared norm for the case with N = 214, as a function of the negative squared norm and shifted by the largest value of the norm covered.<br> - Flipped_IN_428_dos.dat : Logarithm of the density of states as a function of the squared norm for the case with N = 428, as a function of the negative squared norm and shifted by the largest value of the norm covered.<br> - Flipped_IN_642_dos.dat : Logarithm of the density of states as a function of the squared norm for the case with N = 642, as a function of the negative squared norm and shifted by the largest value of the norm covered.<br> - Flipped_IN_856_dos.dat : Logarithm of the density of states as a function of the squared norm for the case with N = 856, as a function of the negative squared norm and shifted by the largest value of the norm covered.<br> - IN_1070_dos.dat : Logarithm of the density of states as a function of the squared norm for the case with N = 1070<br> - IN_1284_dos.dat : Logarithm of the density of states as a function of the squared norm for the case with N = 1284<br> - IN_1498_dos.dat : Logarithm of the density of states as a function of the squared norm for the case with N = 1498<br> - IN_214_dos.dat : Logarithm of the density of states as a function of the squared norm for the case with N = 214<br> - IN_428_dos.dat : Logarithm of the density of states as a function of the squared norm for the case with N = 428<br> - IN_642_dos.dat : Logarithm of the density of states as a function of the squared norm for the case with N = 642<br> - IN_856_dos.dat : Logarithm of the density of states as a function of the squared norm for the case with N = 856<br> - Leg_transf_IN_1070_dos.dat : Legendre-Fenchel transform for N = 1070 computed for the value of the inverse temperature such that the heat capacity has the highest value, as a function of the squared norm, as well as two values before and after it, corresponding to \beta = \beta_{gl} \pm \delta\beta and \beta = \beta_{gl} \pm 2 \delta\beta with \delta\beta = 0.024<br> - Leg_transf_IN_1284_dos.dat : Legendre-Fenchel transform for N = 1284 computed for the value of the inverse temperature such that the heat capacity has the highest value, as a function of the squared norm, as well as two values before and after it, corresponding to \beta = \beta_{gl} \pm \delta\beta and \beta = \beta_{gl} \pm 2 \delta\beta with \delta\beta = 0.024<br> - Leg_transf_IN_1498_dos.dat : Legendre-Fenchel transform for N = 1498 computed for the value of the inverse temperature such that the heat capacity has the highest value, as a function of the squared norm, as well as two values before and after it, corresponding to \beta = \beta_{gl} \pm \delta\beta and \beta = \beta_{gl} \pm 2 \delta\beta with \delta\beta = 0.024<br> - Leg_transf_IN_214_dos.dat : Legendre-Fenchel transform for N = 214 computed for the value of the inverse temperature such that the heat capacity has the highest value, as a function of the squared norm, as well as two values before and after it, corresponding to \beta = \beta_{gl} \pm \delta\beta and \beta = \beta_{gl} \pm 2 \delta\beta with \delta\beta = 0.024<br> - Leg_transf_IN_428_dos.dat : Legendre-Fenchel transform for N = 428 computed for the value of the inverse temperature such that the heat capacity has the highest value, as a function of the squared norm, as well as two values before and after it, corresponding to \beta = \beta_{gl} \pm \delta\beta and \beta = \beta_{gl} \pm 2 \delta\beta with \delta\beta = 0.024<br> - Leg_transf_IN_642_dos.dat : Legendre-Fenchel transform for N = 642 computed for the value of the inverse temperature such that the heat capacity has the highest value, as a function of the squared norm, as well as two values before and after it, corresponding to \beta = \beta_{gl} \pm \delta\beta and \beta = \beta_{gl} \pm 2 \delta\beta with \delta\beta = 0.024<br> - Leg_transf_IN_856_dos.dat : Legendre-Fenchel transform for N = 856 computed for the value of the inverse temperature such that the heat capacity has the highest value, as a function of the squared norm, as well as two values before and after it, corresponding to \beta = \beta_{gl} \pm \delta\beta and \beta = \beta_{gl} \pm 2 \delta\beta with \delta\beta = 0.024 fig8:<br> - fig8_ab/N214_1000_wlrandomrepr_norms.txt : mapping norms used to color points fig 8 (a,b)<br> - fig8_ab/wlrandomrepr_N214_1000_sigma2.csv : sketch map of fig 8 (a)<br> - fig8_ab/wlrandomrepr_N214_1000_sigma20.csv : sketch map of fig 8 (b)<br> - fig8_cde/Mapping_c.txt : mapping shown in fig8 (c)<br> - fig8_cde/Mapping_d.txt : mapping shown in fig8 (d)<br> - fig8_cde/Mapping_e.txt : mapping shown in fig8 (e) fig9:<br> - 4ake_smaps.txt : values of mapping entropy<br> - smap_mappings_1968_sigma5.csv : sketch map of fig 9 (a)<br>