Dataset Open Access

Project files provided as supporting information to the manuscript "A mapping space Odyssey: characterising the statistical and metric properties of reduced representations of macromolecules"

Roberto Menichetti; Marco Giulini; Raffaello Potestio

README file to the project files provided as supporting information to the manuscript "A mapping space Odyssey: 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_390-440.dat : entropy derivative over the window 390-440
- Derivative_win_415-465.dat : entropy derivative over the window 415-465 
- Derivative_win_440-490.dat : entropy derivative over the window 440-490 
- Derivative_win_465-515.dat : entropy derivative over the window 465-515 
- Derivative_win_490-540.dat : entropy derivative over the window 490-540 
- Derivative_win_515-565.dat : entropy derivative over the window 515-565 
- Derivative_win_540-590.dat : entropy derivative over the window 540-590 
- Derivative_win_565-615.dat : entropy derivative over the window 565-615 
- Derivative_win_590-640.dat : entropy derivative over the window 590-640 
- Derivative_win_615-665.dat : entropy derivative over the window 615-665 
- Derivative_win_640-690.dat : entropy derivative over the window 640-690 
- Derivative_win_665-715.dat : entropy derivative over the window 665-715 
- Derivative_win_690-740.dat : entropy derivative over the window 690-740 
- Derivative_win_715-765.dat : entropy derivative over the window 715-765 
- Derivative_win_740-790.dat : entropy derivative over the window 740-790 
- Derivative_win_765-815.dat : entropy derivative over the window 765-815 
- Derivative_win_790-840.dat : entropy derivative over the window 790-840
- 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

fig6-7:
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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 Legendre-Fenchel transform has its minimum
- Emin_IN_1284_dos.dat : Value of the energy for N = 1284 in correspondence of which the Legendre-Fenchel transform has its minimum
- Emin_IN_1498_dos.dat : Value of the energy for N = 1498 in correspondence of which the Legendre-Fenchel transform has its minimum
- Emin_IN_214_dos.dat : Value of the energy for N = 214 in correspondence of which the Legendre-Fenchel transform has its minimum
- Emin_IN_428_dos.dat : Value of the energy for N = 428 in correspondence of which the Legendre-Fenchel transform has its minimum
- Emin_IN_642_dos.dat : Value of the energy for N = 642 in correspondence of which the Legendre-Fenchel transform has its minimum
- Emin_IN_856_dos.dat : Value of the energy for N = 856 in correspondence of which the Legendre-Fenchel 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 : 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
- 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
- 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
- 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
- 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
- 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
- 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:
- 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 (2.7 MB)
Name Size
fig1.zip
md5:87837b95d4964c7181433af612ce372b
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fig10.zip
md5:4c7f30eed51786b9f0940022254083e7
80.8 kB Download
fig11.zip
md5:bcb3dec6616e36d3c5d1ce022f447ac8
537.8 kB Download
fig12.zip
md5:b296af6ddd05224c0fbc46b5cf33a0b8
102.2 kB Download
fig13.zip
md5:851379b276b1233bf2f29612d7113084
60.7 kB Download
fig2.zip
md5:4b3f4598a35e5c6ac72b5ac3e05663e8
718.5 kB Download
fig3.zip
md5:7d20f3460a3cabbfd5af09c19288828e
1.0 kB Download
fig4.zip
md5:f2aa8fcf1ba424608a46a7027a020a09
114.2 kB Download
fig5.zip
md5:64e6fbfb5200ddfe6dc4e98f8d521559
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fig6-7.zip
md5:2885f69f473c893aa929acb3a3e0e648
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fig8.zip
md5:f84b3bd8084e1ec77f67f36ecada6b99
63.2 kB Download
fig9.zip
md5:af95b0c647e0c9da5c7c14a41533eac8
65.2 kB Download
README.txt
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