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
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"
June 15, 2021
Authors: Roberto Menichetti, Marco Giulini and Raffaello Potestio
==================================
The dataset contains the following files (organised by figures in the manuscript):
fig1:
 fig1_abc/Wang_land_214_min.dat : mapping employed in fig1 (a)
 fig1_abc/Rand_214.dat : mapping employed in fig1 (b)
 fig1_abc/Wang_land_214_max.dat : mapping employed in fig1 (c)
 fig1_de/Mapping_1.dat : reference mapping employed in fig1 (d,e)
 fig1_de/Mapping_1_parallel.dat : mapping parallel to Mapping_1.dat
 fig1_de/Mapping_2.dat : mapping orthogonal to Mapping_1.dat
fig10:
 Derivative_win_390440.dat : entropy derivative over the window 390440
 Derivative_win_415465.dat : entropy derivative over the window 415465
 Derivative_win_440490.dat : entropy derivative over the window 440490
 Derivative_win_465515.dat : entropy derivative over the window 465515
 Derivative_win_490540.dat : entropy derivative over the window 490540
 Derivative_win_515565.dat : entropy derivative over the window 515565
 Derivative_win_540590.dat : entropy derivative over the window 540590
 Derivative_win_565615.dat : entropy derivative over the window 565615
 Derivative_win_590640.dat : entropy derivative over the window 590640
 Derivative_win_615665.dat : entropy derivative over the window 615665
 Derivative_win_640690.dat : entropy derivative over the window 640690
 Derivative_win_665715.dat : entropy derivative over the window 665715
 Derivative_win_690740.dat : entropy derivative over the window 690740
 Derivative_win_715765.dat : entropy derivative over the window 715765
 Derivative_win_740790.dat : entropy derivative over the window 740790
 Derivative_win_765815.dat : entropy derivative over the window 765815
 Derivative_win_790840.dat : entropy derivative over the window 790840
 Final_derivative_matched.dat : matched entropy derivative (pflat = 0.95, bin width = 0.2)
 Final_derivative_matched_b0.5.dat : matched entropy derivative (pflat = 0.95, bin width = 0.5)
 Final_derivative_matched_p0.9b0.2.dat : matched entropy derivative (pflat = 0.9, bin width = 0.2)
fig11:
 N_1070/Final_dos.dat : density of states with N=1070
 N_1070/Mapping_norm_histo_NCG_1070.dat : random histogram with N=1070
 N_1284/Final_dos.dat : density of states with N=1284
 N_1284/Mapping_norm_histo_NCG_1284.dat : random histogram with N=1284
 N_1498/Final_dos.dat : density of states with N=1498
 N_1498/Mapping_norm_histo_NCG_1498.dat : random histogram with N=1498
 N_214/Final_dos.dat : density of states with N=214
 N_214/Mapping_norm_histo_NCG_214.dat : random histogram with N=214
 N_428/Final_dos.dat : density of states with N=428
 N_428/Mapping_norm_histo_NCG_428.dat : random histogram with N=428
 N_642/Final_dos.dat : density of states with N=642
 N_642/Mapping_norm_histo_NCG_642.dat : random histogram with N=642
 N_856/Final_dos.dat : density of states with N=856
 N_856/Mapping_norm_histo_NCG_856.dat : random histogram with N=856
fig12:
 Cv_IN_1070_dos.dat : heat capacity at N=1070
 Cv_IN_1284_dos.dat : heat capacity at N=1284
 Cv_IN_1498_dos.dat : heat capacity at N=1498
 Cv_IN_214_dos.dat : heat capacity at N=214
 Cv_IN_428_dos.dat : heat capacity at N=428
 Cv_IN_642_dos.dat : heat capacity at N=642
 Cv_IN_856_dos.dat : heat capacity at N=856
fig13:
 wlrandomrepr_N856_1200_sigma5.csv : sketch map of fig 13 (a)
 wlrandomrepr_N856_1200_sigma20.csv : sketch map of fig 13 (b)
fig2:
 Mapping_norm_histo_NCG_107.dat : random histogram at N = 107
 Mapping_norm_histo_NCG_1070.dat : random histogram at N = 1070
 Mapping_norm_histo_NCG_1177.dat : random histogram at N = 1177
 Mapping_norm_histo_NCG_1284.dat : random histogram at N = 1284
 Mapping_norm_histo_NCG_1391.dat : random histogram at N = 1391
 Mapping_norm_histo_NCG_1498.dat : random histogram at N = 1498
 Mapping_norm_histo_NCG_1605.dat : random histogram at N = 1605
 Mapping_norm_histo_NCG_214.dat : random histogram at N = 214
 Mapping_norm_histo_NCG_321.dat : random histogram at N = 321
 Mapping_norm_histo_NCG_428.dat : random histogram at N = 428
 Mapping_norm_histo_NCG_53.dat : random histogram at N = 53
 Mapping_norm_histo_NCG_535.dat : random histogram at N = 535
 Mapping_norm_histo_NCG_642.dat : random histogram at N = 642
 Mapping_norm_histo_NCG_749.dat : random histogram at N = 749
 Mapping_norm_histo_NCG_856.dat : random histogram at N = 856
 Mapping_norm_histo_NCG_963.dat : random histogram at N = 963
fig3:
 Scaling_average_min_max_ran.dat : average and standard deviation of random histograms
 WL_Norm_min_max_N.dat : maximum and minimum of WL histograms
fig4:
 Final_derivative_matched.dat : first derivative
 Final_dos.dat : density of states
 Final_sec_der.dat : second derivative
 Mapping_norm_histo_NCG_856.dat : random histogram
fig5:
 856_random_cosines_gnu.txt : data set of cosines extracted from random mappings
 856_wl_cosines_gnu.txt : data set of cosines extracted from WL mappings
 WL_cos_min_max_N.dat : maximum and minimum of WL cosine histograms
 lowest_cos_856_mapping_one.txt : right mapping shown in subfigure fig5 (a)
 lowest_cos_856_mapping_two.txt : left mapping shown in subfigure fig5 (a)
 random_cos_min_max_N.dat : maximum and minimum of random cosine histograms
fig67:
 Critical_Leg_transf_IN_1070_dos.dat : LegendreFenchel 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.
 Critical_Leg_transf_IN_1284_dos.dat : LegendreFenchel 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.
 Critical_Leg_transf_IN_1498_dos.dat : LegendreFenchel 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.
 Critical_Leg_transf_IN_214_dos.dat : LegendreFenchel 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.
 Critical_Leg_transf_IN_428_dos.dat : LegendreFenchel 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.
 Critical_Leg_transf_IN_642_dos.dat : LegendreFenchel 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.
 Critical_Leg_transf_IN_856_dos.dat : LegendreFenchel 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.
 Cv_IN_1070_dos.dat : Heat capacity for N = 1070 as a function of the inverse temperature.
 Cv_IN_1284_dos.dat : Heat capacity for N = 1284 as a function of the inverse temperature.
 Cv_IN_1498_dos.dat : Heat capacity for N = 1498 as a function of the inverse temperature.
 Cv_IN_214_dos.dat : Heat capacity for N = 214 as a function of the inverse temperature.
 Cv_IN_428_dos.dat : Heat capacity for N = 428 as a function of the inverse temperature.
 Cv_IN_642_dos.dat : Heat capacity for N = 642 as a function of the inverse temperature.
 Cv_IN_856_dos.dat : Heat capacity for N = 856 as a function of the inverse temperature.
 Emin_IN_1070_dos.dat : Value of the energy for N = 1070 in correspondence of which the LegendreFenchel transform has its minimum
 Emin_IN_1284_dos.dat : Value of the energy for N = 1284 in correspondence of which the LegendreFenchel transform has its minimum
 Emin_IN_1498_dos.dat : Value of the energy for N = 1498 in correspondence of which the LegendreFenchel transform has its minimum
 Emin_IN_214_dos.dat : Value of the energy for N = 214 in correspondence of which the LegendreFenchel transform has its minimum
 Emin_IN_428_dos.dat : Value of the energy for N = 428 in correspondence of which the LegendreFenchel transform has its minimum
 Emin_IN_642_dos.dat : Value of the energy for N = 642 in correspondence of which the LegendreFenchel transform has its minimum
 Emin_IN_856_dos.dat : Value of the energy for N = 856 in correspondence of which the LegendreFenchel transform has its minimum
 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.
 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.
 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.
 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.
 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.
 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.
 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.
 IN_1070_dos.dat : Logarithm of the density of states as a function of the squared norm for the case with N = 1070
 IN_1284_dos.dat : Logarithm of the density of states as a function of the squared norm for the case with N = 1284
 IN_1498_dos.dat : Logarithm of the density of states as a function of the squared norm for the case with N = 1498
 IN_214_dos.dat : Logarithm of the density of states as a function of the squared norm for the case with N = 214
 IN_428_dos.dat : Logarithm of the density of states as a function of the squared norm for the case with N = 428
 IN_642_dos.dat : Logarithm of the density of states as a function of the squared norm for the case with N = 642
 IN_856_dos.dat : Logarithm of the density of states as a function of the squared norm for the case with N = 856
 Leg_transf_IN_1070_dos.dat : LegendreFenchel 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
 Leg_transf_IN_1284_dos.dat : LegendreFenchel 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
 Leg_transf_IN_1498_dos.dat : LegendreFenchel 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
 Leg_transf_IN_214_dos.dat : LegendreFenchel 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
 Leg_transf_IN_428_dos.dat : LegendreFenchel 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
 Leg_transf_IN_642_dos.dat : LegendreFenchel 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
 Leg_transf_IN_856_dos.dat : LegendreFenchel 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:
 fig8_ab/N214_1000_wlrandomrepr_norms.txt : mapping norms used to color points fig 8 (a,b)
 fig8_ab/wlrandomrepr_N214_1000_sigma2.csv : sketch map of fig 8 (a)
 fig8_ab/wlrandomrepr_N214_1000_sigma20.csv : sketch map of fig 8 (b)
 fig8_cde/Mapping_c.txt : mapping shown in fig8 (c)
 fig8_cde/Mapping_d.txt : mapping shown in fig8 (d)
 fig8_cde/Mapping_e.txt : mapping shown in fig8 (e)
fig9:
 4ake_smaps.txt : values of mapping entropy
 smap_mappings_1968_sigma5.csv : sketch map of fig 9 (a)
Files
fig1.zip
Files
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