From dedc6cf20c512f29ebf71fc66f26736373b662de Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 10 Dec 2018 14:16:08 -0500 Subject: [PATCH] remove obsolete reax tools and rename pair_meam.txt to pair_meamc.txt --- doc/src/{pair_meam.txt => pair_meamc.txt} | 0 tools/reax/bondConnectCheck.f90 | 232 ------- tools/reax/bonds.reax | 784 --------------------- tools/reax/mol_fra.c | 801 ---------------------- 4 files changed, 1817 deletions(-) rename doc/src/{pair_meam.txt => pair_meamc.txt} (100%) delete mode 100644 tools/reax/bondConnectCheck.f90 delete mode 100644 tools/reax/bonds.reax delete mode 100644 tools/reax/mol_fra.c diff --git a/doc/src/pair_meam.txt b/doc/src/pair_meamc.txt similarity index 100% rename from doc/src/pair_meam.txt rename to doc/src/pair_meamc.txt diff --git a/tools/reax/bondConnectCheck.f90 b/tools/reax/bondConnectCheck.f90 deleted file mode 100644 index feff1ed3ed..0000000000 --- a/tools/reax/bondConnectCheck.f90 +++ /dev/null @@ -1,232 +0,0 @@ -!# DEC.9, 2010 -!# HLL -!# NCSU -!# -!# This is a program to read the output from 'fix reax/bond', TPRD, Lammps -!# The output is saved into file "bonds.reax", where each image is divided -!# into three parts: -!# -!# (1) Head, 7 Lines; -!# (2) Body, No._of_atom Lines; -!# (3) Tail, 1 Line -!# -!# The total number of images is related with the output frequence and number of iterations. -!# In this case, it is "number of iteration+1". -!# -!# Each line in Body part is made up of the following parameters: -!# id, type, nb, id_1, id_2, ... id_nb, mol, bo_1, bo_2, ... bo_nb, abo, nlp, q -!# abo = atomic bond order -!# nlp = number of lone pairs -!# q = atomic charge -!# -!# PLEASE DOUBLE CHECK YOUR OWN LAMMPS INPUT SCRIPT & OUTPUT AND MAKE CORRESPONDING CHSNGES - -program main -implicit none - -integer I, J, K, L -integer image, natom -integer headline, tailline -integer id, atype, nb, bd1, bd2, bd3, bd4, mol -double precision bo1, bo2, bo3, bo4, abo, nlp, q - -open (unit=10, file='bonds.reax') - -open (unit=20, file='N129.txt', status='unknown') -open (unit=21, file='N133.txt', status='unknown') -open (unit=22, file='N137.txt', status='unknown') -open (unit=23, file='N141.txt', status='unknown') -open (unit=24, file='N145.txt', status='unknown') -open (unit=25, file='N149.txt', status='unknown') -open (unit=26, file='N153.txt', status='unknown') -open (unit=27, file='N157.txt', status='unknown') - -open (unit=30, file='reactionRecord.txt', status='unknown') - -!# Make changes accordingly. -image = 1 -headline = 7 -tailline = 1 -natom = 384 - -do I = 1, image+1 - -! Skip the head part - do J = 1, headline - read(10,*) - end do - -! Each image has 'natom' lines - do K = 1, natom - -! read in the first three number each line to determine: -! (1) what type of atom it is, atype -! the correspondence in Lammps: 1-C, 2-H, 3-O, 4-N, 5-S -! (2) how many bonds it has, nb -! this 'nb' determines the following bond_link information & bond_order paramaters of the same line - - read(10,*) id, atype, nb - -! TEST -! write(*,*) id, atype, nb - - if (atype .eq. 4) then - - backspace 10 - -! Should have some easier way to replace this "IF", I am just toooo lazy. -! Thanks to the fact that the maximum number of bonds is 4. ^-^ -!??? is it possible that nb = 0 ??? KEEP THAT IN MIND. - - if (nb.eq.0) then - - read(10,*) id, atype, nb, mol, abo, nlp, q - - if (id .eq. 129) then - write(20, 200) id, atype, nb, mol, abo, nlp, q - elseif (id .eq. 133) then - write(21, 200) id, atype, nb, mol, abo, nlp, q - elseif (id .eq. 137) then - write(22, 200) id, atype, nb, mol, abo, nlp, q - elseif (id .eq. 141) then - write(23, 200) id, atype, nb, mol, abo, nlp, q - elseif (id .eq. 145) then - write(24, 200) id, atype, nb, mol, abo, nlp, q - elseif (id .eq. 149) then - write(25, 200) id, atype, nb, mol, abo, nlp, q - elseif (id .eq. 153) then - write(26, 200) id, atype, nb, mol, abo, nlp, q - elseif (id .eq. 157) then - write(27, 200) id, atype, nb, mol, abo, nlp, q - 200 format(4I4, 3f14.3) - endif - -! If bd .ne. 3, it measn reaction is happening to Nitrogen atom. - write (30, 300) I, id, atype, nb, mol, abo, nlp, q - 300 format(5I4, 3f14.3) - - - elseif (nb.eq.1) then - - read(10,*) id, atype, nb, bd1, mol, bo1, abo, nlp, q - - if (id .eq. 129) then - write(20, 201) id, atype, nb, bd1, mol, bo1, abo, nlp, q - elseif (id .eq. 133) then - write(21, 201) id, atype, nb, bd1, mol, bo1, abo, nlp, q - elseif (id .eq. 137) then - write(22, 201) id, atype, nb, bd1, mol, bo1, abo, nlp, q - elseif (id .eq. 141) then - write(23, 201) id, atype, nb, bd1, mol, bo1, abo, nlp, q - elseif (id .eq. 145) then - write(24, 201) id, atype, nb, bd1, mol, bo1, abo, nlp, q - elseif (id .eq. 149) then - write(25, 201) id, atype, nb, bd1, mol, bo1, abo, nlp, q - elseif (id .eq. 153) then - write(26, 201) id, atype, nb, bd1, mol, bo1, abo, nlp, q - elseif (id .eq. 157) then - write(27, 201) id, atype, nb, bd1, mol, bo1, abo, nlp, q - 201 format(5I4, 4f14.3) - endif - - ! If bd .ne. 3, it measn reaction is happening to Nitrogen atom. - write (30, 301) I, id, atype, nb, bd1, mol, bo1, abo, nlp, q - 301 format(6I4, 4f14.3) - - elseif (nb.eq.2) then - - read(10,*) id, atype, nb, bd1, bd2, mol, bo1, bo2, abo, nlp, q - - if (id .eq. 129) then - write(20, 202) id, atype, nb, bd1, bd2, mol, bo1, bo2, abo, nlp, q - elseif (id .eq. 133) then - write(21, 202) id, atype, nb, bd1, bd2, mol, bo1, bo2, abo, nlp, q - elseif (id .eq. 137) then - write(22, 202) id, atype, nb, bd1, bd2, mol, bo1, bo2, abo, nlp, q - elseif (id .eq. 141) then - write(23, 202) id, atype, nb, bd1, bd2, mol, bo1, bo2, abo, nlp, q - elseif (id .eq. 145) then - write(24, 202) id, atype, nb, bd1, bd2, mol, bo1, bo2, abo, nlp, q - elseif (id .eq. 149) then - write(25, 202) id, atype, nb, bd1, bd2, mol, bo1, bo2, abo, nlp, q - elseif (id .eq. 153) then - write(26, 202) id, atype, nb, bd1, bd2, mol, bo1, bo2, abo, nlp, q - elseif (id .eq. 157) then - write(27, 202) id, atype, nb, bd1, bd2, mol, bo1, bo2, abo, nlp, q - 202 format(6I4, 5f14.3) - endif - -! If bd .ne. 3, it measn reaction is happening to Nitrogen atom. - write (30, 302) I, id, atype, nb, bd1, bd2, mol, bo1, bo2, abo, nlp, q - 302 format(7I4, 5f14.3) - - elseif (nb.eq.3) then - - read(10,*) id, atype, nb, bd1, bd2, bd3, mol, bo1, bo2, bo3, abo, nlp, q - - - if (id .eq. 129) then - write(20, 203) id, atype, nb, bd1, bd2, bd3, mol, bo1, bo2, bo3, abo, nlp, q - elseif (id .eq. 133) then - write(21, 203) id, atype, nb, bd1, bd2, bd3, mol, bo1, bo2, bo3, abo, nlp, q - elseif (id .eq. 137) then - write(22, 203) id, atype, nb, bd1, bd2, bd3, mol, bo1, bo2, bo3, abo, nlp, q - elseif (id .eq. 141) then - write(23, 203) id, atype, nb, bd1, bd2, bd3, mol, bo1, bo2, bo3, abo, nlp, q - elseif (id .eq. 145) then - write(24, 203) id, atype, nb, bd1, bd2, bd3, mol, bo1, bo2, bo3, abo, nlp, q - elseif (id .eq. 149) then - write(25, 203) id, atype, nb, bd1, bd2, bd3, mol, bo1, bo2, bo3, abo, nlp, q - elseif (id .eq. 153) then - write(26, 203) id, atype, nb, bd1, bd2, bd3, mol, bo1, bo2, bd3, abo, nlp, q - elseif (id .eq. 157) then - write(27, 203) id, atype, nb, bd1, bd2, bd3, mol, bo1, bo2, bo3, abo, nlp, q - 203 format(7I4, 6f14.3) - endif - - elseif (nb.eq.4) then - - read(10,*) id, atype, nb, bd1, bd2, bd3, bd4, mol, bo1, bo2, bo3, bo4, abo, nlp, q - - if (id .eq. 129) then - write(20, 204) id, atype, nb, bd1, bd2, bd3, bd4, mol, bo1, bo2, bo3, bo4, abo, nlp, q - elseif (id .eq. 133) then - write(21, 204) id, atype, nb, bd1, bd2, bd3, bd4, mol, bo1, bo2, bo3, bo4, abo, nlp, q - elseif (id .eq. 137) then - write(22, 204) id, atype, nb, bd1, bd2, bd3, bd4, mol, bo1, bo2, bo3, bo4, abo, nlp, q - elseif (id .eq. 141) then - write(23, 204) id, atype, nb, bd1, bd2, bd3, bd4, mol, bo1, bo2, bo3, bo4, abo, nlp, q - elseif (id .eq. 145) then - write(24, 204) id, atype, nb, bd1, bd2, bd3, bd4, mol, bo1, bo2, bo3, bo4, abo, nlp, q - elseif (id .eq. 149) then - write(25, 204) id, atype, nb, bd1, bd2, bd3, bd4, mol, bo1, bo2, bo3, bo4, abo, nlp, q - elseif (id .eq. 153) then - write(26, 204) id, atype, nb, bd1, bd2, bd3, bd4, mol, bo1, bo2, bd3, bo4, abo, nlp, q - elseif (id .eq. 157) then - write(27, 204) id, atype, nb, bd1, bd2, bd3, bd4, mol, bo1, bo2, bo3, bo4, abo, nlp, q - 204 format(8I4, 7f14.3) - endif - -! If bd .ne. 3, it measn reaction is happening to Nitrogen atom. - write (30, 304) I, id, atype, nb, bd1, bd2, bd3, bd4, mol, bo1, bo2, bo3, bo4, abo, nlp, q - 304 format(9I4, 7f14.3) - -! Corresponding to "if (nb.eq.0) then " - - endif - -! Corresponding to "if (atype .eq. 4) then" - endif - - - enddo - - do L =1,tailline - read(10,*) - enddo - - enddo - - end program main - - diff --git a/tools/reax/bonds.reax b/tools/reax/bonds.reax deleted file mode 100644 index 4c7af471ba..0000000000 --- a/tools/reax/bonds.reax +++ /dev/null @@ -1,784 +0,0 @@ -# Timestep 0 -# -# Number of particles 384 -# -# Max.number of bonds per atom 3 with coarse bond order cutoff 0.300 -# Particle connection table and bond orders -# id type nb id_1...id_nb mol bo_1...bo_nb abo nlp q - 1 1 3 2 6 13 0 1.324 1.332 1.109 3.767 0.000 -0.073 - 2 1 3 1 3 14 0 1.324 1.345 1.300 3.969 0.000 0.193 - 3 1 3 2 4 15 0 1.345 1.336 1.083 3.767 0.000 -0.060 - 4 1 3 3 5 16 0 1.336 1.306 1.324 3.967 0.000 0.196 - 5 1 3 4 6 17 0 1.306 1.317 1.143 3.769 0.000 -0.063 - 6 1 3 1 5 18 0 1.332 1.317 1.318 3.967 0.000 0.191 - 7 2 1 14 0 0.873 1.075 0.000 0.366 - 8 2 1 14 0 0.897 1.056 0.000 0.386 - 9 2 1 16 0 0.905 1.051 0.000 0.379 - 10 2 2 16 23 0 0.838 0.267 1.105 0.000 0.385 - 11 2 2 18 24 0 0.868 0.216 1.083 0.000 0.377 - 12 2 1 18 0 0.881 1.069 0.000 0.386 - 13 4 3 1 20 19 0 1.109 1.198 1.197 3.504 0.165 0.344 - 14 4 3 2 7 8 0 1.300 0.873 0.897 3.070 0.966 -0.469 - 15 4 3 3 21 22 0 1.083 1.211 1.214 3.508 0.160 0.371 - 16 4 3 4 9 10 0 1.324 0.905 0.838 3.068 0.968 -0.443 - 17 4 3 5 23 24 0 1.143 1.171 1.190 3.504 0.165 0.341 - 18 4 3 6 11 12 0 1.318 0.868 0.881 3.067 0.969 -0.438 - 19 3 1 13 0 1.197 1.393 2.000 -0.381 - 20 3 1 13 0 1.198 1.407 2.000 -0.413 - 21 3 1 15 0 1.211 1.378 2.000 -0.375 - 22 3 1 15 0 1.214 1.368 2.000 -0.399 - 23 3 2 10 17 0 0.267 1.171 1.446 2.000 -0.388 - 24 3 2 11 17 0 0.216 1.190 1.413 2.000 -0.411 - 25 1 3 30 26 37 0 1.332 1.324 1.109 3.767 0.000 -0.073 - 26 1 3 25 27 38 0 1.324 1.345 1.300 3.969 0.000 0.193 - 27 1 3 26 28 39 0 1.345 1.336 1.083 3.767 0.000 -0.060 - 28 1 3 27 29 40 0 1.336 1.306 1.324 3.967 0.000 0.196 - 29 1 3 28 30 41 0 1.306 1.317 1.143 3.769 0.000 -0.063 - 30 1 3 25 29 42 0 1.332 1.317 1.318 3.967 0.000 0.191 - 31 2 1 38 0 0.873 1.075 0.000 0.366 - 32 2 1 38 0 0.897 1.056 0.000 0.386 - 33 2 1 40 0 0.905 1.051 0.000 0.379 - 34 2 2 47 40 0 0.267 0.838 1.105 0.000 0.385 - 35 2 2 42 48 0 0.868 0.216 1.083 0.000 0.377 - 36 2 1 42 0 0.881 1.069 0.000 0.386 - 37 4 3 25 43 44 0 1.109 1.197 1.198 3.504 0.165 0.344 - 38 4 3 26 32 31 0 1.300 0.897 0.873 3.070 0.966 -0.469 - 39 4 3 27 45 46 0 1.083 1.211 1.214 3.508 0.160 0.371 - 40 4 3 28 33 34 0 1.324 0.905 0.838 3.068 0.968 -0.443 - 41 4 3 29 47 48 0 1.143 1.171 1.190 3.504 0.165 0.341 - 42 4 3 30 35 36 0 1.318 0.868 0.881 3.067 0.969 -0.438 - 43 3 1 37 0 1.197 1.393 2.000 -0.381 - 44 3 1 37 0 1.198 1.407 2.000 -0.413 - 45 3 1 39 0 1.211 1.378 2.000 -0.375 - 46 3 1 39 0 1.214 1.368 2.000 -0.399 - 47 3 2 34 41 0 0.267 1.171 1.446 2.000 -0.388 - 48 3 2 35 41 0 0.216 1.190 1.413 2.000 -0.411 - 49 1 3 50 54 61 0 1.324 1.332 1.109 3.767 0.000 -0.073 - 50 1 3 49 51 62 0 1.324 1.345 1.300 3.969 0.000 0.193 - 51 1 3 50 52 63 0 1.345 1.336 1.083 3.767 0.000 -0.060 - 52 1 3 51 53 64 0 1.336 1.306 1.324 3.967 0.000 0.196 - 53 1 3 52 54 65 0 1.306 1.317 1.143 3.769 0.000 -0.063 - 54 1 3 49 53 66 0 1.332 1.317 1.318 3.967 0.000 0.191 - 55 2 1 62 0 0.873 1.075 0.000 0.366 - 56 2 1 62 0 0.897 1.056 0.000 0.386 - 57 2 1 64 0 0.905 1.051 0.000 0.379 - 58 2 2 64 71 0 0.838 0.267 1.105 0.000 0.385 - 59 2 2 66 72 0 0.868 0.216 1.083 0.000 0.377 - 60 2 1 66 0 0.881 1.069 0.000 0.386 - 62 4 3 50 55 56 0 1.300 0.873 0.897 3.070 0.966 -0.469 - 63 4 3 51 69 70 0 1.083 1.211 1.214 3.508 0.160 0.371 - 64 4 3 52 57 58 0 1.324 0.905 0.838 3.068 0.968 -0.443 - 65 4 3 53 71 72 0 1.143 1.171 1.190 3.504 0.165 0.341 - 66 4 3 54 59 60 0 1.318 0.868 0.881 3.067 0.969 -0.438 - 69 3 1 63 0 1.211 1.378 2.000 -0.375 - 70 3 1 63 0 1.214 1.368 2.000 -0.399 - 71 3 2 58 65 0 0.267 1.171 1.446 2.000 -0.388 - 72 3 2 59 65 0 0.216 1.190 1.413 2.000 -0.411 - 73 1 3 78 74 85 0 1.332 1.324 1.109 3.767 0.000 -0.073 - 74 1 3 73 75 86 0 1.324 1.345 1.300 3.969 0.000 0.193 - 75 1 3 74 76 87 0 1.345 1.336 1.083 3.767 0.000 -0.060 - 76 1 3 75 77 88 0 1.336 1.306 1.324 3.967 0.000 0.196 - 77 1 3 76 78 89 0 1.306 1.317 1.143 3.769 0.000 -0.063 - 78 1 3 73 77 90 0 1.332 1.317 1.318 3.967 0.000 0.191 - 79 2 1 86 0 0.873 1.075 0.000 0.366 - 80 2 1 86 0 0.897 1.056 0.000 0.386 - 81 2 1 88 0 0.905 1.051 0.000 0.379 - 82 2 2 95 88 0 0.267 0.838 1.105 0.000 0.385 - 83 2 2 90 96 0 0.868 0.216 1.083 0.000 0.377 - 84 2 1 90 0 0.881 1.069 0.000 0.386 - 85 4 3 73 91 92 0 1.109 1.197 1.198 3.504 0.165 0.344 - 86 4 3 74 80 79 0 1.300 0.897 0.873 3.070 0.966 -0.469 - 87 4 3 75 93 94 0 1.083 1.211 1.214 3.508 0.160 0.371 - 88 4 3 76 81 82 0 1.324 0.905 0.838 3.068 0.968 -0.443 - 89 4 3 77 95 96 0 1.143 1.171 1.190 3.504 0.165 0.341 - 90 4 3 78 83 84 0 1.318 0.868 0.881 3.067 0.969 -0.438 - 91 3 1 85 0 1.197 1.393 2.000 -0.381 - 92 3 1 85 0 1.198 1.407 2.000 -0.413 - 93 3 1 87 0 1.211 1.378 2.000 -0.375 - 94 3 1 87 0 1.214 1.368 2.000 -0.399 - 95 3 2 82 89 0 0.267 1.171 1.446 2.000 -0.388 - 96 3 2 83 89 0 0.216 1.190 1.413 2.000 -0.411 - 97 1 3 98 102 109 0 1.324 1.332 1.109 3.767 0.000 -0.073 - 98 1 3 97 99 110 0 1.324 1.345 1.300 3.969 0.000 0.193 - 99 1 3 98 100 111 0 1.345 1.337 1.083 3.767 0.000 -0.060 - 100 1 3 99 101 112 0 1.337 1.306 1.324 3.967 0.000 0.196 - 101 1 3 100 113 102 0 1.306 1.143 1.317 3.769 0.000 -0.063 - 102 1 3 97 101 114 0 1.332 1.317 1.318 3.967 0.000 0.191 - 103 2 1 110 0 0.873 1.075 0.000 0.366 - 104 2 1 110 0 0.897 1.056 0.000 0.386 - 105 2 1 112 0 0.905 1.051 0.000 0.379 - 106 2 2 119 112 0 0.267 0.838 1.105 0.000 0.385 - 107 2 2 114 120 0 0.868 0.216 1.083 0.000 0.377 - 108 2 1 114 0 0.881 1.069 0.000 0.386 - 109 4 3 116 97 115 0 1.198 1.109 1.197 3.504 0.165 0.344 - 110 4 3 103 104 98 0 0.873 0.897 1.300 3.070 0.966 -0.469 - 111 4 3 99 117 118 0 1.083 1.211 1.214 3.508 0.160 0.371 - 112 4 3 100 105 106 0 1.324 0.905 0.838 3.068 0.968 -0.443 - 113 4 3 101 119 120 0 1.143 1.171 1.190 3.504 0.165 0.341 - 114 4 3 102 107 108 0 1.318 0.868 0.881 3.067 0.969 -0.438 - 115 3 1 109 0 1.197 1.393 2.000 -0.381 - 116 3 1 109 0 1.198 1.407 2.000 -0.413 - 117 3 1 111 0 1.211 1.378 2.000 -0.375 - 118 3 1 111 0 1.214 1.368 2.000 -0.399 - 119 3 2 106 113 0 0.267 1.171 1.446 2.000 -0.388 - 120 3 2 107 113 0 0.216 1.190 1.413 2.000 -0.411 - 121 1 3 126 122 133 0 1.332 1.324 1.109 3.767 0.000 -0.073 - 122 1 3 121 123 134 0 1.324 1.345 1.300 3.969 0.000 0.193 - 123 1 3 122 124 135 0 1.345 1.336 1.083 3.767 0.000 -0.060 - 124 1 3 123 125 136 0 1.336 1.306 1.324 3.967 0.000 0.196 - 125 1 3 124 126 137 0 1.306 1.317 1.143 3.769 0.000 -0.063 - 126 1 3 121 125 138 0 1.332 1.317 1.318 3.967 0.000 0.191 - 127 2 1 134 0 0.873 1.075 0.000 0.366 - 128 2 1 134 0 0.897 1.056 0.000 0.386 - 129 2 1 136 0 0.905 1.051 0.000 0.379 - 130 2 2 143 136 0 0.267 0.838 1.105 0.000 0.385 - 131 2 2 138 144 0 0.868 0.216 1.083 0.000 0.377 - 132 2 1 138 0 0.881 1.069 0.000 0.386 - 133 4 3 121 139 140 0 1.109 1.197 1.198 3.504 0.165 0.344 - 134 4 3 122 127 128 0 1.300 0.873 0.897 3.070 0.966 -0.469 - 135 4 3 123 141 142 0 1.083 1.211 1.214 3.508 0.160 0.371 - 136 4 3 124 129 130 0 1.324 0.905 0.838 3.068 0.968 -0.443 - 137 4 3 125 143 144 0 1.143 1.171 1.190 3.504 0.165 0.341 - 138 4 3 126 131 132 0 1.318 0.868 0.881 3.067 0.969 -0.438 - 139 3 1 133 0 1.197 1.393 2.000 -0.381 - 140 3 1 133 0 1.198 1.407 2.000 -0.413 - 141 3 1 135 0 1.211 1.378 2.000 -0.375 - 142 3 1 135 0 1.214 1.368 2.000 -0.399 - 143 3 2 130 137 0 0.267 1.171 1.446 2.000 -0.388 - 144 3 2 131 137 0 0.216 1.190 1.413 2.000 -0.411 - 145 1 3 146 150 157 0 1.324 1.332 1.109 3.767 0.000 -0.073 - 146 1 3 145 147 158 0 1.324 1.345 1.300 3.969 0.000 0.193 - 147 1 3 146 148 159 0 1.345 1.337 1.083 3.767 0.000 -0.060 - 148 1 3 147 149 160 0 1.337 1.306 1.324 3.967 0.000 0.196 - 149 1 3 148 161 150 0 1.306 1.143 1.317 3.769 0.000 -0.063 - 150 1 3 145 149 162 0 1.332 1.317 1.318 3.967 0.000 0.191 - 151 2 1 158 0 0.873 1.075 0.000 0.366 - 152 2 1 158 0 0.897 1.056 0.000 0.386 - 153 2 1 160 0 0.905 1.051 0.000 0.379 - 154 2 2 167 160 0 0.267 0.838 1.105 0.000 0.385 - 155 2 2 168 162 0 0.216 0.868 1.083 0.000 0.377 - 156 2 1 162 0 0.881 1.069 0.000 0.386 - 158 4 3 151 152 146 0 0.873 0.897 1.300 3.070 0.966 -0.469 - 159 4 3 147 165 166 0 1.083 1.211 1.214 3.508 0.160 0.371 - 160 4 3 148 153 154 0 1.324 0.905 0.838 3.068 0.968 -0.443 - 161 4 3 149 167 168 0 1.143 1.171 1.190 3.504 0.165 0.341 - 162 4 3 150 155 156 0 1.318 0.868 0.881 3.067 0.969 -0.438 - 165 3 1 159 0 1.211 1.378 2.000 -0.375 - 166 3 1 159 0 1.214 1.368 2.000 -0.399 - 167 3 2 154 161 0 0.267 1.171 1.446 2.000 -0.388 - 168 3 2 155 161 0 0.216 1.190 1.413 2.000 -0.411 - 169 1 3 174 170 181 0 1.332 1.324 1.109 3.767 0.000 -0.073 - 170 1 3 169 171 182 0 1.324 1.345 1.300 3.969 0.000 0.193 - 171 1 3 170 172 183 0 1.345 1.336 1.083 3.767 0.000 -0.060 - 172 1 3 171 173 184 0 1.336 1.306 1.324 3.967 0.000 0.196 - 173 1 3 172 174 185 0 1.306 1.317 1.143 3.769 0.000 -0.063 - 174 1 3 169 173 186 0 1.332 1.317 1.318 3.967 0.000 0.191 - 175 2 1 182 0 0.873 1.075 0.000 0.366 - 176 2 1 182 0 0.897 1.056 0.000 0.386 - 177 2 1 184 0 0.905 1.051 0.000 0.379 - 178 2 2 191 184 0 0.267 0.838 1.105 0.000 0.385 - 179 2 2 186 192 0 0.868 0.216 1.083 0.000 0.377 - 180 2 1 186 0 0.881 1.069 0.000 0.386 - 181 4 3 169 187 188 0 1.109 1.197 1.198 3.504 0.165 0.344 - 182 4 3 170 175 176 0 1.300 0.873 0.897 3.070 0.966 -0.469 - 183 4 3 171 189 190 0 1.083 1.211 1.214 3.508 0.160 0.371 - 184 4 3 172 177 178 0 1.324 0.905 0.838 3.068 0.968 -0.443 - 185 4 3 173 191 192 0 1.143 1.171 1.190 3.504 0.165 0.341 - 186 4 3 174 179 180 0 1.318 0.868 0.881 3.067 0.969 -0.438 - 187 3 1 181 0 1.197 1.393 2.000 -0.381 - 188 3 1 181 0 1.198 1.407 2.000 -0.413 - 189 3 1 183 0 1.211 1.378 2.000 -0.375 - 190 3 1 183 0 1.214 1.368 2.000 -0.399 - 191 3 2 178 185 0 0.267 1.171 1.446 2.000 -0.388 - 192 3 2 179 185 0 0.216 1.190 1.413 2.000 -0.411 - 193 1 3 194 198 205 0 1.324 1.332 1.109 3.767 0.000 -0.073 - 194 1 3 193 195 206 0 1.324 1.345 1.300 3.969 0.000 0.193 - 195 1 3 194 196 207 0 1.345 1.336 1.083 3.767 0.000 -0.060 - 196 1 3 195 197 208 0 1.336 1.306 1.324 3.967 0.000 0.196 - 197 1 3 196 198 209 0 1.306 1.317 1.143 3.769 0.000 -0.063 - 198 1 3 193 197 210 0 1.332 1.317 1.318 3.967 0.000 0.191 - 199 2 1 206 0 0.873 1.075 0.000 0.366 - 200 2 1 206 0 0.897 1.056 0.000 0.386 - 201 2 1 208 0 0.905 1.051 0.000 0.379 - 202 2 2 208 215 0 0.838 0.267 1.105 0.000 0.385 - 203 2 2 210 216 0 0.868 0.216 1.083 0.000 0.377 - 204 2 1 210 0 0.881 1.069 0.000 0.386 - 205 4 3 212 193 211 0 1.198 1.109 1.197 3.504 0.165 0.344 - 206 4 3 199 200 194 0 0.873 0.897 1.300 3.070 0.966 -0.469 - 207 4 3 195 213 214 0 1.083 1.211 1.214 3.508 0.160 0.371 - 208 4 3 196 201 202 0 1.324 0.905 0.838 3.068 0.968 -0.443 - 209 4 3 197 215 216 0 1.143 1.171 1.190 3.504 0.165 0.341 - 210 4 3 198 203 204 0 1.318 0.868 0.881 3.067 0.969 -0.438 - 211 3 1 205 0 1.197 1.393 2.000 -0.381 - 212 3 1 205 0 1.198 1.407 2.000 -0.413 - 213 3 1 207 0 1.211 1.378 2.000 -0.375 - 214 3 1 207 0 1.214 1.368 2.000 -0.399 - 215 3 2 202 209 0 0.267 1.171 1.446 2.000 -0.388 - 216 3 2 203 209 0 0.216 1.190 1.413 2.000 -0.411 - 217 1 3 218 222 229 0 1.324 1.332 1.109 3.767 0.000 -0.073 - 218 1 3 217 219 230 0 1.324 1.345 1.300 3.969 0.000 0.193 - 219 1 3 218 220 231 0 1.345 1.336 1.083 3.767 0.000 -0.060 - 220 1 3 219 221 232 0 1.336 1.306 1.324 3.967 0.000 0.196 - 221 1 3 220 222 233 0 1.306 1.317 1.143 3.769 0.000 -0.063 - 222 1 3 217 221 234 0 1.332 1.317 1.318 3.967 0.000 0.191 - 223 2 1 230 0 0.873 1.075 0.000 0.366 - 224 2 1 230 0 0.897 1.056 0.000 0.386 - 225 2 1 232 0 0.905 1.051 0.000 0.379 - 226 2 2 239 232 0 0.267 0.838 1.105 0.000 0.385 - 227 2 2 234 240 0 0.868 0.216 1.083 0.000 0.377 - 228 2 1 234 0 0.881 1.069 0.000 0.386 - 229 4 3 217 235 236 0 1.109 1.197 1.198 3.504 0.165 0.344 - 230 4 3 218 223 224 0 1.300 0.873 0.897 3.070 0.966 -0.469 - 231 4 3 219 237 238 0 1.083 1.211 1.214 3.508 0.160 0.371 - 232 4 3 225 226 220 0 0.905 0.838 1.324 3.068 0.968 -0.443 - 233 4 3 221 239 240 0 1.143 1.171 1.190 3.504 0.165 0.341 - 234 4 3 222 227 228 0 1.318 0.868 0.881 3.067 0.969 -0.438 - 235 3 1 229 0 1.197 1.393 2.000 -0.381 - 236 3 1 229 0 1.198 1.407 2.000 -0.413 - 237 3 1 231 0 1.211 1.378 2.000 -0.375 - 238 3 1 231 0 1.214 1.368 2.000 -0.399 - 239 3 2 233 226 0 1.171 0.267 1.446 2.000 -0.388 - 240 3 2 227 233 0 0.216 1.190 1.413 2.000 -0.411 - 241 1 3 242 246 253 0 1.324 1.332 1.109 3.767 0.000 -0.073 - 242 1 3 241 243 254 0 1.324 1.345 1.300 3.969 0.000 0.193 - 243 1 3 242 244 255 0 1.345 1.336 1.083 3.767 0.000 -0.060 - 244 1 3 243 245 256 0 1.336 1.306 1.324 3.967 0.000 0.196 - 245 1 3 244 246 257 0 1.306 1.317 1.143 3.769 0.000 -0.063 - 246 1 3 241 245 258 0 1.332 1.317 1.318 3.967 0.000 0.191 - 247 2 1 254 0 0.873 1.075 0.000 0.366 - 248 2 1 254 0 0.897 1.056 0.000 0.386 - 249 2 1 256 0 0.905 1.051 0.000 0.379 - 250 2 2 256 263 0 0.838 0.267 1.105 0.000 0.385 - 251 2 2 258 264 0 0.868 0.216 1.083 0.000 0.377 - 252 2 1 258 0 0.881 1.069 0.000 0.386 - 254 4 3 247 248 242 0 0.873 0.897 1.300 3.070 0.966 -0.469 - 255 4 3 243 261 262 0 1.083 1.211 1.214 3.508 0.160 0.371 - 256 4 3 244 249 250 0 1.324 0.905 0.838 3.068 0.968 -0.443 - 257 4 3 245 263 264 0 1.143 1.171 1.190 3.504 0.165 0.341 - 258 4 3 246 251 252 0 1.318 0.868 0.881 3.067 0.969 -0.438 - 261 3 1 255 0 1.211 1.378 2.000 -0.375 - 262 3 1 255 0 1.214 1.368 2.000 -0.399 - 263 3 2 250 257 0 0.267 1.171 1.446 2.000 -0.388 - 264 3 2 251 257 0 0.216 1.190 1.413 2.000 -0.411 - 265 1 3 266 270 277 0 1.324 1.332 1.109 3.767 0.000 -0.073 - 266 1 3 265 267 278 0 1.324 1.345 1.300 3.969 0.000 0.193 - 267 1 3 266 268 279 0 1.345 1.336 1.083 3.767 0.000 -0.060 - 268 1 3 267 269 280 0 1.336 1.306 1.324 3.967 0.000 0.196 - 269 1 3 268 270 281 0 1.306 1.317 1.143 3.769 0.000 -0.063 - 270 1 3 265 269 282 0 1.332 1.317 1.318 3.967 0.000 0.191 - 271 2 1 278 0 0.873 1.075 0.000 0.366 - 272 2 1 278 0 0.897 1.056 0.000 0.386 - 273 2 1 280 0 0.905 1.051 0.000 0.379 - 274 2 2 287 280 0 0.267 0.838 1.105 0.000 0.385 - 275 2 2 282 288 0 0.868 0.216 1.083 0.000 0.377 - 276 2 1 282 0 0.881 1.069 0.000 0.386 - 277 4 3 265 283 284 0 1.109 1.197 1.198 3.504 0.165 0.344 - 278 4 3 266 271 272 0 1.300 0.873 0.897 3.070 0.966 -0.469 - 279 4 3 267 285 286 0 1.083 1.211 1.214 3.508 0.160 0.371 - 280 4 3 273 274 268 0 0.905 0.838 1.324 3.068 0.968 -0.443 - 281 4 3 269 287 288 0 1.143 1.171 1.190 3.504 0.165 0.341 - 282 4 3 270 275 276 0 1.318 0.868 0.881 3.067 0.969 -0.438 - 283 3 1 277 0 1.197 1.393 2.000 -0.381 - 284 3 1 277 0 1.198 1.407 2.000 -0.413 - 285 3 1 279 0 1.211 1.378 2.000 -0.375 - 286 3 1 279 0 1.214 1.368 2.000 -0.399 - 287 3 2 281 274 0 1.171 0.267 1.446 2.000 -0.388 - 288 3 2 275 281 0 0.216 1.190 1.413 2.000 -0.411 - 289 1 3 290 294 301 0 1.324 1.332 1.109 3.767 0.000 -0.073 - 290 1 3 289 291 302 0 1.324 1.345 1.300 3.969 0.000 0.193 - 291 1 3 290 303 292 0 1.345 1.083 1.337 3.767 0.000 -0.060 - 292 1 3 291 293 304 0 1.337 1.306 1.324 3.967 0.000 0.196 - 293 1 3 292 294 305 0 1.306 1.317 1.143 3.769 0.000 -0.063 - 294 1 3 289 293 306 0 1.332 1.317 1.318 3.967 0.000 0.191 - 295 2 1 302 0 0.873 1.075 0.000 0.366 - 296 2 1 302 0 0.897 1.056 0.000 0.386 - 297 2 1 304 0 0.905 1.051 0.000 0.379 - 298 2 2 311 304 0 0.267 0.838 1.105 0.000 0.385 - 299 2 2 312 306 0 0.216 0.868 1.083 0.000 0.377 - 300 2 1 306 0 0.881 1.069 0.000 0.386 - 301 4 3 289 308 307 0 1.109 1.198 1.197 3.504 0.165 0.344 - 302 4 3 290 295 296 0 1.300 0.873 0.897 3.070 0.966 -0.469 - 303 4 3 291 309 310 0 1.083 1.211 1.214 3.508 0.160 0.371 - 304 4 3 292 297 298 0 1.324 0.905 0.838 3.068 0.968 -0.443 - 305 4 3 293 311 312 0 1.143 1.171 1.190 3.504 0.165 0.341 - 306 4 3 294 299 300 0 1.318 0.868 0.881 3.067 0.969 -0.438 - 307 3 1 301 0 1.197 1.393 2.000 -0.381 - 308 3 1 301 0 1.198 1.407 2.000 -0.413 - 309 3 1 303 0 1.211 1.378 2.000 -0.375 - 310 3 1 303 0 1.214 1.368 2.000 -0.399 - 311 3 2 298 305 0 0.267 1.171 1.446 2.000 -0.388 - 312 3 2 299 305 0 0.216 1.190 1.413 2.000 -0.411 - 313 1 3 314 318 325 0 1.324 1.332 1.109 3.767 0.000 -0.073 - 314 1 3 313 315 326 0 1.324 1.345 1.300 3.969 0.000 0.193 - 315 1 3 314 316 327 0 1.345 1.336 1.083 3.767 0.000 -0.060 - 316 1 3 315 317 328 0 1.336 1.306 1.324 3.967 0.000 0.196 - 317 1 3 316 318 329 0 1.306 1.317 1.143 3.769 0.000 -0.063 - 318 1 3 313 317 330 0 1.332 1.317 1.318 3.967 0.000 0.191 - 319 2 1 326 0 0.873 1.075 0.000 0.366 - 320 2 1 326 0 0.897 1.056 0.000 0.386 - 321 2 1 328 0 0.905 1.051 0.000 0.379 - 322 2 2 335 328 0 0.267 0.838 1.105 0.000 0.385 - 323 2 2 330 336 0 0.868 0.216 1.083 0.000 0.377 - 324 2 1 330 0 0.881 1.069 0.000 0.386 - 325 4 3 313 331 332 0 1.109 1.197 1.198 3.504 0.165 0.344 - 326 4 3 314 320 319 0 1.300 0.897 0.873 3.070 0.966 -0.469 - 327 4 3 315 333 334 0 1.083 1.211 1.214 3.508 0.160 0.371 - 328 4 3 321 322 316 0 0.905 0.838 1.324 3.068 0.968 -0.443 - 329 4 3 317 335 336 0 1.143 1.171 1.190 3.504 0.165 0.341 - 330 4 3 318 323 324 0 1.318 0.868 0.881 3.067 0.969 -0.438 - 331 3 1 325 0 1.197 1.393 2.000 -0.381 - 332 3 1 325 0 1.198 1.407 2.000 -0.413 - 333 3 1 327 0 1.211 1.378 2.000 -0.375 - 334 3 1 327 0 1.214 1.368 2.000 -0.399 - 335 3 2 329 322 0 1.171 0.267 1.446 2.000 -0.388 - 336 3 2 323 329 0 0.216 1.190 1.413 2.000 -0.411 - 337 1 3 338 342 349 0 1.324 1.332 1.109 3.767 0.000 -0.073 - 338 1 3 337 339 350 0 1.324 1.345 1.300 3.969 0.000 0.193 - 339 1 3 338 351 340 0 1.345 1.083 1.337 3.767 0.000 -0.060 - 340 1 3 339 341 352 0 1.337 1.306 1.324 3.967 0.000 0.196 - 341 1 3 340 342 353 0 1.306 1.317 1.143 3.769 0.000 -0.063 - 342 1 3 337 341 354 0 1.332 1.317 1.318 3.967 0.000 0.191 - 343 2 1 350 0 0.873 1.075 0.000 0.366 - 344 2 1 350 0 0.897 1.056 0.000 0.386 - 345 2 1 352 0 0.905 1.051 0.000 0.379 - 346 2 2 352 359 0 0.838 0.267 1.105 0.000 0.385 - 347 2 2 360 354 0 0.216 0.868 1.083 0.000 0.377 - 348 2 1 354 0 0.881 1.069 0.000 0.386 - 350 4 3 338 343 344 0 1.300 0.873 0.897 3.070 0.966 -0.469 - 351 4 3 339 357 358 0 1.083 1.211 1.214 3.508 0.160 0.371 - 352 4 3 340 345 346 0 1.324 0.905 0.838 3.068 0.968 -0.443 - 353 4 3 341 360 359 0 1.143 1.190 1.171 3.504 0.165 0.341 - 354 4 3 342 347 348 0 1.318 0.868 0.881 3.067 0.969 -0.438 - 357 3 1 351 0 1.211 1.378 2.000 -0.375 - 358 3 1 351 0 1.214 1.368 2.000 -0.399 - 359 3 2 346 353 0 0.267 1.171 1.446 2.000 -0.388 - 360 3 2 347 353 0 0.216 1.190 1.413 2.000 -0.411 - 361 1 3 362 366 373 0 1.324 1.332 1.109 3.767 0.000 -0.073 - 362 1 3 361 363 374 0 1.324 1.345 1.300 3.969 0.000 0.193 - 363 1 3 362 364 375 0 1.345 1.336 1.083 3.767 0.000 -0.060 - 364 1 3 363 365 376 0 1.336 1.306 1.324 3.967 0.000 0.196 - 365 1 3 364 366 377 0 1.306 1.317 1.143 3.769 0.000 -0.063 - 366 1 3 361 365 378 0 1.332 1.317 1.318 3.967 0.000 0.191 - 367 2 1 374 0 0.873 1.075 0.000 0.366 - 368 2 1 374 0 0.897 1.056 0.000 0.386 - 369 2 1 376 0 0.905 1.051 0.000 0.379 - 370 2 2 383 376 0 0.267 0.838 1.105 0.000 0.385 - 371 2 2 378 384 0 0.868 0.216 1.083 0.000 0.377 - 372 2 1 378 0 0.881 1.069 0.000 0.386 - 373 4 3 361 379 380 0 1.109 1.197 1.198 3.504 0.165 0.344 - 374 4 3 362 368 367 0 1.300 0.897 0.873 3.070 0.966 -0.469 - 375 4 3 363 381 382 0 1.083 1.211 1.214 3.508 0.160 0.371 - 376 4 3 369 370 364 0 0.905 0.838 1.324 3.068 0.968 -0.443 - 377 4 3 365 383 384 0 1.143 1.171 1.190 3.504 0.165 0.341 - 378 4 3 366 371 372 0 1.318 0.868 0.881 3.067 0.969 -0.438 - 379 3 1 373 0 1.197 1.393 2.000 -0.381 - 380 3 1 373 0 1.198 1.407 2.000 -0.413 - 381 3 1 375 0 1.211 1.378 2.000 -0.375 - 382 3 1 375 0 1.214 1.368 2.000 -0.399 - 383 3 2 377 370 0 1.171 0.267 1.446 2.000 -0.388 - 384 3 2 371 377 0 0.216 1.190 1.413 2.000 -0.411 - 61 4 3 49 68 67 0 1.109 1.198 1.197 3.504 0.165 0.344 - 67 3 1 61 0 1.197 1.393 2.000 -0.381 - 68 3 1 61 0 1.198 1.407 2.000 -0.413 - 157 4 3 164 145 163 0 1.198 1.109 1.197 3.504 0.165 0.344 - 163 3 1 157 0 1.197 1.393 2.000 -0.381 - 164 3 1 157 0 1.198 1.407 2.000 -0.413 - 253 4 3 260 241 259 0 1.198 1.109 1.197 3.504 0.165 0.344 - 259 3 1 253 0 1.197 1.393 2.000 -0.381 - 260 3 1 253 0 1.198 1.407 2.000 -0.413 - 349 4 3 337 356 355 0 1.109 1.198 1.197 3.504 0.165 0.344 - 355 3 1 349 0 1.197 1.393 2.000 -0.381 - 356 3 1 349 0 1.198 1.407 2.000 -0.413 -# -# Timestep 25 -# -# Number of particles 384 -# -# Max.number of bonds per atom 3 with coarse bond order cutoff 0.300 -# Particle connection table and bond orders -# id type nb id_1...id_nb mol bo_1...bo_nb abo nlp q - 1 1 3 2 6 13 0 1.321 1.328 1.129 3.783 0.000 -0.075 - 2 1 3 1 3 14 0 1.321 1.341 1.325 3.987 0.000 0.190 - 3 1 3 2 4 15 0 1.341 1.333 1.103 3.783 0.000 -0.063 - 4 1 3 3 5 16 0 1.333 1.303 1.350 3.985 0.000 0.194 - 5 1 3 4 6 17 0 1.303 1.313 1.161 3.784 0.000 -0.066 - 6 1 3 1 5 18 0 1.328 1.313 1.344 3.985 0.000 0.188 - 7 2 2 14 20 0 0.855 0.269 1.123 0.000 0.366 - 8 2 2 14 21 0 0.878 0.236 1.114 0.000 0.387 - 9 2 2 16 22 0 0.885 0.232 1.116 0.000 0.380 - 10 2 2 16 23 0 0.827 0.291 1.118 0.000 0.385 - 11 2 2 18 24 0 0.852 0.273 1.124 0.000 0.377 - 12 2 2 18 19 0 0.862 0.262 1.125 0.000 0.387 - 13 4 3 1 20 19 0 1.129 1.232 1.231 3.591 0.083 0.362 - 14 4 3 2 7 8 0 1.325 0.855 0.878 3.058 0.977 -0.457 - 15 4 3 3 21 22 0 1.103 1.245 1.247 3.595 0.081 0.390 - 16 4 3 4 9 10 0 1.350 0.885 0.827 3.061 0.974 -0.433 - 17 4 3 5 23 24 0 1.161 1.206 1.224 3.591 0.084 0.359 - 18 4 3 6 11 12 0 1.344 0.852 0.862 3.058 0.977 -0.427 - 19 3 2 12 13 0 0.262 1.231 1.504 2.000 -0.395 - 20 3 2 7 13 0 0.269 1.232 1.511 2.000 -0.426 - 21 3 2 8 15 0 0.236 1.245 1.491 2.000 -0.389 - 22 3 2 9 15 0 0.232 1.247 1.489 2.000 -0.415 - 23 3 2 10 17 0 0.291 1.206 1.508 2.000 -0.397 - 24 3 2 11 17 0 0.273 1.224 1.507 2.000 -0.422 - 25 1 3 30 26 37 0 1.328 1.321 1.129 3.783 0.000 -0.075 - 26 1 3 25 27 38 0 1.321 1.341 1.325 3.987 0.000 0.190 - 27 1 3 26 28 39 0 1.341 1.333 1.103 3.783 0.000 -0.063 - 28 1 3 27 29 40 0 1.333 1.303 1.350 3.985 0.000 0.194 - 29 1 3 28 30 41 0 1.303 1.313 1.161 3.784 0.000 -0.066 - 30 1 3 25 29 42 0 1.328 1.313 1.344 3.985 0.000 0.188 - 31 2 2 44 38 0 0.269 0.855 1.123 0.000 0.366 - 32 2 2 38 45 0 0.878 0.236 1.114 0.000 0.387 - 33 2 2 40 46 0 0.885 0.232 1.116 0.000 0.380 - 34 2 2 47 40 0 0.291 0.827 1.118 0.000 0.385 - 35 2 2 42 48 0 0.852 0.273 1.124 0.000 0.377 - 36 2 2 42 43 0 0.862 0.262 1.125 0.000 0.387 - 37 4 3 25 43 44 0 1.129 1.231 1.232 3.591 0.083 0.362 - 38 4 3 26 32 31 0 1.325 0.878 0.855 3.058 0.977 -0.457 - 39 4 3 27 45 46 0 1.103 1.245 1.247 3.595 0.081 0.390 - 40 4 3 28 33 34 0 1.350 0.885 0.827 3.061 0.974 -0.433 - 41 4 3 29 47 48 0 1.161 1.206 1.224 3.591 0.084 0.359 - 42 4 3 30 35 36 0 1.344 0.852 0.862 3.058 0.977 -0.427 - 43 3 2 36 37 0 0.262 1.231 1.504 2.000 -0.395 - 44 3 2 31 37 0 0.269 1.232 1.511 2.000 -0.426 - 45 3 2 32 39 0 0.236 1.245 1.491 2.000 -0.389 - 46 3 2 33 39 0 0.232 1.247 1.489 2.000 -0.415 - 47 3 2 34 41 0 0.291 1.206 1.508 2.000 -0.397 - 48 3 2 35 41 0 0.273 1.224 1.507 2.000 -0.422 - 49 1 3 50 54 61 0 1.321 1.328 1.129 3.783 0.000 -0.075 - 50 1 3 49 51 62 0 1.321 1.341 1.325 3.987 0.000 0.190 - 51 1 3 50 52 63 0 1.341 1.333 1.103 3.783 0.000 -0.063 - 52 1 3 51 53 64 0 1.333 1.303 1.350 3.985 0.000 0.194 - 53 1 3 52 54 65 0 1.303 1.313 1.161 3.784 0.000 -0.066 - 54 1 3 49 53 66 0 1.328 1.313 1.344 3.985 0.000 0.188 - 55 2 2 62 68 0 0.855 0.269 1.123 0.000 0.366 - 56 2 2 62 69 0 0.878 0.236 1.114 0.000 0.387 - 57 2 2 64 70 0 0.885 0.232 1.116 0.000 0.380 - 58 2 2 64 71 0 0.827 0.291 1.118 0.000 0.385 - 59 2 2 66 72 0 0.852 0.273 1.124 0.000 0.377 - 60 2 2 66 67 0 0.862 0.262 1.125 0.000 0.387 - 62 4 3 50 55 56 0 1.325 0.855 0.878 3.058 0.977 -0.457 - 63 4 3 51 69 70 0 1.103 1.245 1.247 3.595 0.081 0.390 - 64 4 3 52 57 58 0 1.350 0.885 0.827 3.061 0.974 -0.433 - 65 4 3 53 71 72 0 1.161 1.206 1.224 3.591 0.084 0.359 - 66 4 3 54 59 60 0 1.344 0.852 0.862 3.058 0.977 -0.427 - 69 3 2 56 63 0 0.236 1.245 1.491 2.000 -0.389 - 70 3 2 57 63 0 0.232 1.247 1.489 2.000 -0.415 - 71 3 2 58 65 0 0.291 1.206 1.508 2.000 -0.397 - 72 3 2 59 65 0 0.273 1.224 1.507 2.000 -0.422 - 73 1 3 78 74 85 0 1.328 1.321 1.129 3.783 0.000 -0.075 - 74 1 3 73 75 86 0 1.321 1.341 1.325 3.987 0.000 0.190 - 75 1 3 74 76 87 0 1.341 1.333 1.103 3.783 0.000 -0.063 - 76 1 3 75 77 88 0 1.333 1.303 1.350 3.985 0.000 0.194 - 77 1 3 76 78 89 0 1.303 1.313 1.161 3.784 0.000 -0.066 - 78 1 3 73 77 90 0 1.328 1.313 1.344 3.985 0.000 0.188 - 79 2 2 92 86 0 0.269 0.855 1.123 0.000 0.366 - 80 2 2 86 93 0 0.878 0.236 1.114 0.000 0.387 - 81 2 2 88 94 0 0.885 0.232 1.116 0.000 0.380 - 82 2 2 95 88 0 0.291 0.827 1.118 0.000 0.385 - 83 2 2 90 96 0 0.852 0.273 1.124 0.000 0.377 - 84 2 2 90 91 0 0.862 0.262 1.125 0.000 0.387 - 85 4 3 73 91 92 0 1.129 1.231 1.232 3.591 0.083 0.362 - 86 4 3 74 80 79 0 1.325 0.878 0.855 3.058 0.977 -0.457 - 87 4 3 75 93 94 0 1.103 1.245 1.247 3.595 0.081 0.390 - 88 4 3 76 81 82 0 1.350 0.885 0.827 3.061 0.974 -0.433 - 89 4 3 77 95 96 0 1.161 1.206 1.224 3.591 0.084 0.359 - 90 4 3 78 83 84 0 1.344 0.852 0.862 3.058 0.977 -0.427 - 91 3 2 84 85 0 0.262 1.231 1.504 2.000 -0.395 - 92 3 2 79 85 0 0.269 1.232 1.511 2.000 -0.426 - 93 3 2 80 87 0 0.236 1.245 1.491 2.000 -0.389 - 94 3 2 81 87 0 0.232 1.247 1.489 2.000 -0.415 - 95 3 2 82 89 0 0.291 1.206 1.508 2.000 -0.397 - 96 3 2 83 89 0 0.273 1.224 1.507 2.000 -0.422 - 97 1 3 109 98 102 0 1.129 1.321 1.328 3.783 0.000 -0.075 - 98 1 3 99 97 110 0 1.341 1.321 1.325 3.987 0.000 0.190 - 99 1 3 98 100 111 0 1.341 1.333 1.103 3.783 0.000 -0.063 - 100 1 3 99 101 112 0 1.333 1.303 1.350 3.985 0.000 0.194 - 101 1 3 100 113 102 0 1.303 1.161 1.313 3.784 0.000 -0.066 - 102 1 3 101 114 97 0 1.313 1.344 1.328 3.985 0.000 0.188 - 103 2 2 110 116 0 0.855 0.269 1.123 0.000 0.366 - 104 2 2 110 117 0 0.878 0.236 1.114 0.000 0.387 - 105 2 2 112 118 0 0.885 0.232 1.116 0.000 0.380 - 106 2 2 119 112 0 0.291 0.827 1.118 0.000 0.385 - 107 2 2 114 120 0 0.852 0.273 1.124 0.000 0.377 - 108 2 2 114 115 0 0.862 0.262 1.125 0.000 0.387 - 109 4 3 97 116 115 0 1.129 1.232 1.231 3.591 0.083 0.362 - 110 4 3 103 104 98 0 0.855 0.878 1.325 3.058 0.977 -0.457 - 111 4 3 99 117 118 0 1.103 1.245 1.247 3.595 0.081 0.390 - 112 4 3 100 105 106 0 1.350 0.885 0.827 3.061 0.974 -0.433 - 113 4 3 101 119 120 0 1.161 1.206 1.224 3.591 0.084 0.359 - 114 4 3 102 107 108 0 1.344 0.852 0.862 3.058 0.977 -0.427 - 115 3 2 109 108 0 1.231 0.262 1.504 2.000 -0.395 - 116 3 2 103 109 0 0.269 1.232 1.511 2.000 -0.426 - 117 3 2 111 104 0 1.245 0.236 1.491 2.000 -0.389 - 118 3 2 105 111 0 0.232 1.247 1.489 2.000 -0.415 - 119 3 2 106 113 0 0.291 1.206 1.508 2.000 -0.397 - 120 3 2 107 113 0 0.273 1.224 1.507 2.000 -0.422 - 121 1 3 126 122 133 0 1.328 1.321 1.129 3.783 0.000 -0.075 - 122 1 3 121 123 134 0 1.321 1.341 1.325 3.987 0.000 0.190 - 123 1 3 122 124 135 0 1.341 1.333 1.103 3.783 0.000 -0.063 - 124 1 3 123 125 136 0 1.333 1.303 1.350 3.985 0.000 0.194 - 125 1 3 124 126 137 0 1.303 1.313 1.161 3.784 0.000 -0.066 - 126 1 3 121 125 138 0 1.328 1.313 1.344 3.985 0.000 0.188 - 127 2 2 134 140 0 0.855 0.269 1.123 0.000 0.366 - 128 2 2 134 141 0 0.878 0.236 1.114 0.000 0.387 - 129 2 2 136 142 0 0.885 0.232 1.116 0.000 0.380 - 130 2 2 143 136 0 0.291 0.827 1.118 0.000 0.385 - 131 2 2 138 144 0 0.852 0.273 1.124 0.000 0.377 - 132 2 2 138 139 0 0.862 0.262 1.125 0.000 0.387 - 133 4 3 121 139 140 0 1.129 1.231 1.232 3.591 0.083 0.362 - 134 4 3 122 127 128 0 1.325 0.855 0.878 3.058 0.977 -0.457 - 135 4 3 123 141 142 0 1.103 1.245 1.247 3.595 0.081 0.390 - 136 4 3 124 129 130 0 1.350 0.885 0.827 3.061 0.974 -0.433 - 137 4 3 125 143 144 0 1.161 1.206 1.224 3.591 0.084 0.359 - 138 4 3 126 131 132 0 1.344 0.852 0.862 3.058 0.977 -0.427 - 139 3 2 132 133 0 0.262 1.231 1.504 2.000 -0.395 - 140 3 2 127 133 0 0.269 1.232 1.511 2.000 -0.426 - 141 3 2 128 135 0 0.236 1.245 1.491 2.000 -0.389 - 142 3 2 129 135 0 0.232 1.247 1.489 2.000 -0.415 - 143 3 2 130 137 0 0.291 1.206 1.508 2.000 -0.397 - 144 3 2 131 137 0 0.273 1.224 1.507 2.000 -0.422 - 145 1 3 157 146 150 0 1.129 1.321 1.328 3.783 0.000 -0.075 - 146 1 3 147 145 158 0 1.341 1.321 1.325 3.987 0.000 0.190 - 147 1 3 146 148 159 0 1.341 1.333 1.103 3.783 0.000 -0.063 - 148 1 3 147 149 160 0 1.333 1.303 1.350 3.985 0.000 0.194 - 149 1 3 148 161 150 0 1.303 1.161 1.313 3.784 0.000 -0.066 - 150 1 3 149 162 145 0 1.313 1.344 1.328 3.985 0.000 0.188 - 151 2 2 158 164 0 0.855 0.269 1.123 0.000 0.366 - 152 2 2 158 165 0 0.878 0.236 1.114 0.000 0.387 - 153 2 2 160 166 0 0.885 0.232 1.116 0.000 0.380 - 154 2 2 167 160 0 0.291 0.827 1.118 0.000 0.385 - 155 2 2 168 162 0 0.273 0.852 1.124 0.000 0.377 - 156 2 2 162 163 0 0.862 0.262 1.125 0.000 0.387 - 158 4 3 151 152 146 0 0.855 0.878 1.325 3.058 0.977 -0.457 - 159 4 3 147 165 166 0 1.103 1.245 1.247 3.595 0.081 0.390 - 160 4 3 148 153 154 0 1.350 0.885 0.827 3.061 0.974 -0.433 - 161 4 3 149 167 168 0 1.161 1.206 1.224 3.591 0.084 0.359 - 162 4 3 150 155 156 0 1.344 0.852 0.862 3.058 0.977 -0.427 - 165 3 2 159 152 0 1.245 0.236 1.491 2.000 -0.389 - 166 3 2 153 159 0 0.232 1.247 1.489 2.000 -0.415 - 167 3 2 154 161 0 0.291 1.206 1.508 2.000 -0.397 - 168 3 2 155 161 0 0.273 1.224 1.507 2.000 -0.422 - 169 1 3 174 170 181 0 1.328 1.321 1.129 3.783 0.000 -0.075 - 170 1 3 169 171 182 0 1.321 1.341 1.325 3.987 0.000 0.190 - 171 1 3 170 172 183 0 1.341 1.333 1.103 3.783 0.000 -0.063 - 172 1 3 171 173 184 0 1.333 1.303 1.350 3.985 0.000 0.194 - 173 1 3 172 174 185 0 1.303 1.313 1.161 3.784 0.000 -0.066 - 174 1 3 169 173 186 0 1.328 1.313 1.344 3.985 0.000 0.188 - 175 2 2 182 188 0 0.855 0.269 1.123 0.000 0.366 - 176 2 2 182 189 0 0.878 0.236 1.114 0.000 0.387 - 177 2 2 184 190 0 0.885 0.232 1.116 0.000 0.380 - 178 2 2 191 184 0 0.291 0.827 1.118 0.000 0.385 - 179 2 2 186 192 0 0.852 0.273 1.124 0.000 0.377 - 180 2 2 186 187 0 0.862 0.262 1.125 0.000 0.387 - 181 4 3 169 187 188 0 1.129 1.231 1.232 3.591 0.083 0.362 - 182 4 3 170 175 176 0 1.325 0.855 0.878 3.058 0.977 -0.457 - 183 4 3 171 189 190 0 1.103 1.245 1.247 3.595 0.081 0.390 - 184 4 3 172 177 178 0 1.350 0.885 0.827 3.061 0.974 -0.433 - 185 4 3 173 191 192 0 1.161 1.206 1.224 3.591 0.084 0.359 - 186 4 3 174 179 180 0 1.344 0.852 0.862 3.058 0.977 -0.427 - 187 3 2 180 181 0 0.262 1.231 1.504 2.000 -0.395 - 188 3 2 175 181 0 0.269 1.232 1.511 2.000 -0.426 - 189 3 2 176 183 0 0.236 1.245 1.491 2.000 -0.389 - 190 3 2 177 183 0 0.232 1.247 1.489 2.000 -0.415 - 191 3 2 178 185 0 0.291 1.206 1.508 2.000 -0.397 - 192 3 2 179 185 0 0.273 1.224 1.507 2.000 -0.422 - 193 1 3 205 194 198 0 1.129 1.321 1.328 3.783 0.000 -0.075 - 194 1 3 195 193 206 0 1.341 1.321 1.325 3.987 0.000 0.190 - 195 1 3 194 196 207 0 1.341 1.333 1.103 3.783 0.000 -0.063 - 196 1 3 195 197 208 0 1.333 1.303 1.350 3.985 0.000 0.194 - 197 1 3 196 198 209 0 1.303 1.313 1.161 3.784 0.000 -0.066 - 198 1 3 197 193 210 0 1.313 1.328 1.344 3.985 0.000 0.188 - 199 2 2 206 212 0 0.855 0.269 1.123 0.000 0.366 - 200 2 2 206 213 0 0.878 0.236 1.114 0.000 0.387 - 201 2 2 214 208 0 0.232 0.885 1.116 0.000 0.380 - 202 2 2 208 215 0 0.827 0.291 1.118 0.000 0.385 - 203 2 2 210 216 0 0.852 0.273 1.124 0.000 0.377 - 204 2 2 210 211 0 0.862 0.262 1.125 0.000 0.387 - 205 4 3 193 212 211 0 1.129 1.232 1.231 3.591 0.083 0.362 - 206 4 3 199 200 194 0 0.855 0.878 1.325 3.058 0.977 -0.457 - 207 4 3 195 213 214 0 1.103 1.245 1.247 3.595 0.081 0.390 - 208 4 3 196 201 202 0 1.350 0.885 0.827 3.061 0.974 -0.433 - 209 4 3 197 215 216 0 1.161 1.206 1.224 3.591 0.084 0.359 - 210 4 3 198 203 204 0 1.344 0.852 0.862 3.058 0.977 -0.427 - 211 3 2 205 204 0 1.231 0.262 1.504 2.000 -0.395 - 212 3 2 199 205 0 0.269 1.232 1.511 2.000 -0.426 - 213 3 2 207 200 0 1.245 0.236 1.491 2.000 -0.389 - 214 3 2 201 207 0 0.232 1.247 1.489 2.000 -0.415 - 215 3 2 202 209 0 0.291 1.206 1.508 2.000 -0.397 - 216 3 2 203 209 0 0.273 1.224 1.507 2.000 -0.422 - 217 1 3 218 222 229 0 1.321 1.328 1.129 3.783 0.000 -0.075 - 218 1 3 217 219 230 0 1.321 1.341 1.325 3.987 0.000 0.190 - 219 1 3 218 220 231 0 1.341 1.333 1.103 3.783 0.000 -0.063 - 220 1 3 219 221 232 0 1.333 1.303 1.350 3.985 0.000 0.194 - 221 1 3 220 222 233 0 1.303 1.313 1.161 3.784 0.000 -0.066 - 222 1 3 217 221 234 0 1.328 1.313 1.344 3.985 0.000 0.188 - 223 2 2 230 236 0 0.855 0.269 1.123 0.000 0.366 - 224 2 2 230 237 0 0.878 0.236 1.114 0.000 0.387 - 225 2 2 232 238 0 0.885 0.232 1.116 0.000 0.380 - 226 2 2 239 232 0 0.291 0.827 1.118 0.000 0.385 - 227 2 2 234 240 0 0.852 0.273 1.124 0.000 0.377 - 228 2 2 234 235 0 0.862 0.262 1.125 0.000 0.387 - 229 4 3 217 235 236 0 1.129 1.231 1.232 3.591 0.083 0.362 - 230 4 3 218 223 224 0 1.325 0.855 0.878 3.058 0.977 -0.457 - 231 4 3 219 237 238 0 1.103 1.245 1.247 3.595 0.081 0.390 - 232 4 3 225 226 220 0 0.885 0.827 1.350 3.061 0.974 -0.433 - 233 4 3 221 239 240 0 1.161 1.206 1.224 3.591 0.084 0.359 - 234 4 3 222 227 228 0 1.344 0.852 0.862 3.058 0.977 -0.427 - 235 3 2 228 229 0 0.262 1.231 1.504 2.000 -0.395 - 236 3 2 223 229 0 0.269 1.232 1.511 2.000 -0.426 - 237 3 2 231 224 0 1.245 0.236 1.491 2.000 -0.389 - 238 3 2 225 231 0 0.232 1.247 1.489 2.000 -0.415 - 239 3 2 233 226 0 1.206 0.291 1.508 2.000 -0.397 - 240 3 2 227 233 0 0.273 1.224 1.507 2.000 -0.422 - 241 1 3 253 242 246 0 1.129 1.321 1.328 3.783 0.000 -0.075 - 242 1 3 243 241 254 0 1.341 1.321 1.325 3.987 0.000 0.190 - 243 1 3 242 244 255 0 1.341 1.333 1.103 3.783 0.000 -0.063 - 244 1 3 243 245 256 0 1.333 1.303 1.350 3.985 0.000 0.194 - 245 1 3 244 246 257 0 1.303 1.313 1.161 3.784 0.000 -0.066 - 246 1 3 245 241 258 0 1.313 1.328 1.344 3.985 0.000 0.188 - 247 2 2 254 260 0 0.855 0.269 1.123 0.000 0.366 - 248 2 2 254 261 0 0.878 0.236 1.114 0.000 0.387 - 249 2 2 262 256 0 0.232 0.885 1.116 0.000 0.380 - 250 2 2 256 263 0 0.827 0.291 1.118 0.000 0.385 - 251 2 2 258 264 0 0.852 0.273 1.124 0.000 0.377 - 252 2 2 258 259 0 0.862 0.262 1.125 0.000 0.387 - 254 4 3 247 248 242 0 0.855 0.878 1.325 3.058 0.977 -0.457 - 255 4 3 243 261 262 0 1.103 1.245 1.247 3.595 0.081 0.390 - 256 4 3 244 249 250 0 1.350 0.885 0.827 3.061 0.974 -0.433 - 257 4 3 245 263 264 0 1.161 1.206 1.224 3.591 0.084 0.359 - 258 4 3 246 251 252 0 1.344 0.852 0.862 3.058 0.977 -0.427 - 261 3 2 255 248 0 1.245 0.236 1.491 2.000 -0.389 - 262 3 2 249 255 0 0.232 1.247 1.489 2.000 -0.415 - 263 3 2 250 257 0 0.291 1.206 1.508 2.000 -0.397 - 264 3 2 251 257 0 0.273 1.224 1.507 2.000 -0.422 - 265 1 3 266 270 277 0 1.321 1.328 1.129 3.783 0.000 -0.075 - 266 1 3 265 267 278 0 1.321 1.341 1.325 3.987 0.000 0.190 - 267 1 3 266 268 279 0 1.341 1.333 1.103 3.783 0.000 -0.063 - 268 1 3 267 269 280 0 1.333 1.303 1.350 3.985 0.000 0.194 - 269 1 3 268 270 281 0 1.303 1.313 1.161 3.784 0.000 -0.066 - 270 1 3 265 269 282 0 1.328 1.313 1.344 3.985 0.000 0.188 - 271 2 2 278 284 0 0.855 0.269 1.123 0.000 0.366 - 272 2 2 278 285 0 0.878 0.236 1.114 0.000 0.387 - 273 2 2 280 286 0 0.885 0.232 1.116 0.000 0.380 - 274 2 2 287 280 0 0.291 0.827 1.118 0.000 0.385 - 275 2 2 282 288 0 0.852 0.273 1.124 0.000 0.377 - 276 2 2 282 283 0 0.862 0.262 1.125 0.000 0.387 - 277 4 3 265 283 284 0 1.129 1.231 1.232 3.591 0.083 0.362 - 278 4 3 266 271 272 0 1.325 0.855 0.878 3.058 0.977 -0.457 - 279 4 3 267 285 286 0 1.103 1.245 1.247 3.595 0.081 0.390 - 280 4 3 273 274 268 0 0.885 0.827 1.350 3.061 0.974 -0.433 - 281 4 3 269 287 288 0 1.161 1.206 1.224 3.591 0.084 0.359 - 282 4 3 270 275 276 0 1.344 0.852 0.862 3.058 0.977 -0.427 - 283 3 2 276 277 0 0.262 1.231 1.504 2.000 -0.395 - 284 3 2 271 277 0 0.269 1.232 1.511 2.000 -0.426 - 285 3 2 279 272 0 1.245 0.236 1.491 2.000 -0.389 - 286 3 2 273 279 0 0.232 1.247 1.489 2.000 -0.415 - 287 3 2 281 274 0 1.206 0.291 1.508 2.000 -0.397 - 288 3 2 275 281 0 0.273 1.224 1.507 2.000 -0.422 - 289 1 3 290 294 301 0 1.321 1.328 1.129 3.783 0.000 -0.075 - 290 1 3 289 291 302 0 1.321 1.341 1.325 3.987 0.000 0.190 - 291 1 3 290 303 292 0 1.341 1.103 1.333 3.783 0.000 -0.063 - 292 1 3 291 293 304 0 1.333 1.303 1.350 3.985 0.000 0.194 - 293 1 3 292 294 305 0 1.303 1.313 1.161 3.784 0.000 -0.066 - 294 1 3 289 293 306 0 1.328 1.313 1.344 3.985 0.000 0.188 - 295 2 2 302 308 0 0.855 0.269 1.123 0.000 0.366 - 296 2 2 302 309 0 0.878 0.236 1.114 0.000 0.387 - 297 2 2 310 304 0 0.232 0.885 1.116 0.000 0.380 - 298 2 2 311 304 0 0.291 0.827 1.118 0.000 0.385 - 299 2 2 312 306 0 0.273 0.852 1.124 0.000 0.377 - 300 2 2 306 307 0 0.862 0.262 1.125 0.000 0.387 - 301 4 3 289 308 307 0 1.129 1.232 1.231 3.591 0.083 0.362 - 302 4 3 290 295 296 0 1.325 0.855 0.878 3.058 0.977 -0.457 - 303 4 3 291 309 310 0 1.103 1.245 1.247 3.595 0.081 0.390 - 304 4 3 292 297 298 0 1.350 0.885 0.827 3.061 0.974 -0.433 - 305 4 3 293 311 312 0 1.161 1.206 1.224 3.591 0.084 0.359 - 306 4 3 294 299 300 0 1.344 0.852 0.862 3.058 0.977 -0.427 - 307 3 2 300 301 0 0.262 1.231 1.504 2.000 -0.395 - 308 3 2 295 301 0 0.269 1.232 1.511 2.000 -0.426 - 309 3 2 296 303 0 0.236 1.245 1.491 2.000 -0.389 - 310 3 2 297 303 0 0.232 1.247 1.489 2.000 -0.415 - 311 3 2 298 305 0 0.291 1.206 1.508 2.000 -0.397 - 312 3 2 299 305 0 0.273 1.224 1.507 2.000 -0.422 - 313 1 3 314 318 325 0 1.321 1.328 1.129 3.783 0.000 -0.075 - 314 1 3 313 315 326 0 1.321 1.341 1.325 3.987 0.000 0.190 - 315 1 3 314 316 327 0 1.341 1.333 1.103 3.783 0.000 -0.063 - 316 1 3 315 317 328 0 1.333 1.303 1.350 3.985 0.000 0.194 - 317 1 3 316 318 329 0 1.303 1.313 1.161 3.784 0.000 -0.066 - 318 1 3 313 317 330 0 1.328 1.313 1.344 3.985 0.000 0.188 - 319 2 2 332 326 0 0.269 0.855 1.123 0.000 0.366 - 320 2 2 326 333 0 0.878 0.236 1.114 0.000 0.387 - 321 2 2 328 334 0 0.885 0.232 1.116 0.000 0.380 - 322 2 2 335 328 0 0.291 0.827 1.118 0.000 0.385 - 323 2 2 330 336 0 0.852 0.273 1.124 0.000 0.377 - 324 2 2 330 331 0 0.862 0.262 1.125 0.000 0.387 - 325 4 3 313 331 332 0 1.129 1.231 1.232 3.591 0.083 0.362 - 326 4 3 314 320 319 0 1.325 0.878 0.855 3.058 0.977 -0.457 - 327 4 3 315 333 334 0 1.103 1.245 1.247 3.595 0.081 0.390 - 328 4 3 321 322 316 0 0.885 0.827 1.350 3.061 0.974 -0.433 - 329 4 3 317 335 336 0 1.161 1.206 1.224 3.591 0.084 0.359 - 330 4 3 318 323 324 0 1.344 0.852 0.862 3.058 0.977 -0.427 - 331 3 2 324 325 0 0.262 1.231 1.504 2.000 -0.395 - 332 3 2 319 325 0 0.269 1.232 1.511 2.000 -0.426 - 333 3 2 327 320 0 1.245 0.236 1.491 2.000 -0.389 - 334 3 2 321 327 0 0.232 1.247 1.489 2.000 -0.415 - 335 3 2 329 322 0 1.206 0.291 1.508 2.000 -0.397 - 336 3 2 323 329 0 0.273 1.224 1.507 2.000 -0.422 - 337 1 3 338 342 349 0 1.321 1.328 1.129 3.783 0.000 -0.075 - 338 1 3 337 339 350 0 1.321 1.341 1.325 3.987 0.000 0.190 - 339 1 3 338 351 340 0 1.341 1.103 1.333 3.783 0.000 -0.063 - 340 1 3 339 341 352 0 1.333 1.303 1.350 3.985 0.000 0.194 - 341 1 3 340 342 353 0 1.303 1.313 1.161 3.784 0.000 -0.066 - 342 1 3 337 341 354 0 1.328 1.313 1.344 3.985 0.000 0.188 - 343 2 2 350 356 0 0.855 0.269 1.123 0.000 0.366 - 344 2 2 350 357 0 0.878 0.236 1.114 0.000 0.387 - 345 2 2 358 352 0 0.232 0.885 1.116 0.000 0.380 - 346 2 2 352 359 0 0.827 0.291 1.118 0.000 0.385 - 347 2 2 360 354 0 0.273 0.852 1.124 0.000 0.377 - 348 2 2 354 355 0 0.862 0.262 1.125 0.000 0.387 - 350 4 3 338 343 344 0 1.325 0.855 0.878 3.058 0.977 -0.457 - 351 4 3 339 357 358 0 1.103 1.245 1.247 3.595 0.081 0.390 - 352 4 3 340 345 346 0 1.350 0.885 0.827 3.061 0.974 -0.433 - 353 4 3 341 360 359 0 1.161 1.224 1.206 3.591 0.084 0.359 - 354 4 3 342 347 348 0 1.344 0.852 0.862 3.058 0.977 -0.427 - 357 3 2 344 351 0 0.236 1.245 1.491 2.000 -0.389 - 358 3 2 345 351 0 0.232 1.247 1.489 2.000 -0.415 - 359 3 2 346 353 0 0.291 1.206 1.508 2.000 -0.397 - 360 3 2 347 353 0 0.273 1.224 1.507 2.000 -0.422 - 361 1 3 362 366 373 0 1.321 1.328 1.129 3.783 0.000 -0.075 - 362 1 3 361 363 374 0 1.321 1.341 1.325 3.987 0.000 0.190 - 363 1 3 362 364 375 0 1.341 1.333 1.103 3.783 0.000 -0.063 - 364 1 3 363 365 376 0 1.333 1.303 1.350 3.985 0.000 0.194 - 365 1 3 364 366 377 0 1.303 1.313 1.161 3.784 0.000 -0.066 - 366 1 3 361 365 378 0 1.328 1.313 1.344 3.985 0.000 0.188 - 367 2 2 380 374 0 0.269 0.855 1.123 0.000 0.366 - 368 2 2 374 381 0 0.878 0.236 1.114 0.000 0.387 - 369 2 2 376 382 0 0.885 0.232 1.116 0.000 0.380 - 370 2 2 383 376 0 0.291 0.827 1.118 0.000 0.385 - 371 2 2 378 384 0 0.852 0.273 1.124 0.000 0.377 - 372 2 2 378 379 0 0.862 0.262 1.125 0.000 0.387 - 373 4 3 361 379 380 0 1.129 1.231 1.232 3.591 0.083 0.362 - 374 4 3 362 368 367 0 1.325 0.878 0.855 3.058 0.977 -0.457 - 375 4 3 363 381 382 0 1.103 1.245 1.247 3.595 0.081 0.390 - 376 4 3 369 370 364 0 0.885 0.827 1.350 3.061 0.974 -0.433 - 377 4 3 365 383 384 0 1.161 1.206 1.224 3.591 0.084 0.359 - 378 4 3 366 371 372 0 1.344 0.852 0.862 3.058 0.977 -0.427 - 379 3 2 372 373 0 0.262 1.231 1.504 2.000 -0.395 - 380 3 2 367 373 0 0.269 1.232 1.511 2.000 -0.426 - 381 3 2 375 368 0 1.245 0.236 1.491 2.000 -0.389 - 382 3 2 369 375 0 0.232 1.247 1.489 2.000 -0.415 - 383 3 2 377 370 0 1.206 0.291 1.508 2.000 -0.397 - 384 3 2 371 377 0 0.273 1.224 1.507 2.000 -0.422 - 61 4 3 49 68 67 0 1.129 1.232 1.231 3.591 0.083 0.362 - 67 3 2 60 61 0 0.262 1.231 1.504 2.000 -0.395 - 68 3 2 55 61 0 0.269 1.232 1.511 2.000 -0.426 - 157 4 3 145 164 163 0 1.129 1.232 1.231 3.591 0.083 0.362 - 163 3 2 157 156 0 1.231 0.262 1.504 2.000 -0.395 - 164 3 2 151 157 0 0.269 1.232 1.511 2.000 -0.426 - 253 4 3 241 260 259 0 1.129 1.232 1.231 3.591 0.083 0.362 - 259 3 2 253 252 0 1.231 0.262 1.504 2.000 -0.395 - 260 3 2 247 253 0 0.269 1.232 1.511 2.000 -0.426 - 349 4 3 337 356 355 0 1.129 1.232 1.231 3.591 0.083 0.362 - 355 3 2 348 349 0 0.262 1.231 1.504 2.000 -0.395 - 356 3 2 343 349 0 0.269 1.232 1.511 2.000 -0.426 -# diff --git a/tools/reax/mol_fra.c b/tools/reax/mol_fra.c deleted file mode 100644 index cd217db21c..0000000000 --- a/tools/reax/mol_fra.c +++ /dev/null @@ -1,801 +0,0 @@ -/*** modified on 12/09/2010 by Aidan Thompson ***/ -/*** modified on 10/21/2010 by avv/cfdrc ***/ -/*** this code was given to LAMMPS by Sergey Zybin, CalTech ***/ - -#include -#include -#include - -#define Cutoff "Cutoff.dic" -#define Snapshots "bonds.reax" -#define Output1 "fra.out" -#define Output2 "mol.out" -#define Output3 "num.out" -#define Output4 "dipol.out" -#define Output5 "vibtemp.out" -#define Output6 "conc.out" - -#define MaxNumBonds 10 //Max Number of bonds per atom -#define MaxMolTypes 80000 //Max Number of molecule types -#define Natomtypes 4 //C,H,O,N - -#define Carbon 0 -#define Hydrogen 1 -#define Nitrogen 3 -#define Oxygen 2 - -// Prototypes for functions - -void FileOpenError(FILE *fp,char *name); -void Allocation(); -int AtomIndicator(char *symbol); -void SkipLine(FILE *fp); - -int Natom,Nmolecule;//total numbers of atoms and molecules -int Nmoltype=0;//number of species -int *Atomdic;//this array stores atom type accessible by atom id-1. -int *MolName;//an array that stores number of atoms of each type for each molecule by using counters of Natomtypes*imoleculetypes+atomtype so if H2 is the second molecule entry the array will have 4=0, 5=2, 6=0, 7=0. -int *MolType;//array with the same info as MolName but accessed by Nmoltype, not molecule id. -int *Mol;//an array that stores the molecule id for each atom -int *NMol;//an array that stores the number of molecules of this species for this frame -double *Netc;//an array that stores charge -double Mass[Natomtypes]; -double *rx,*ry,*rz,*Charge; -double *vx,*vy,*vz; -double COdic[Natomtypes][Natomtypes]; -double latc_x[3],latc_y[3],latc_z[3];//lattice parameters of the box read from config.out -double Ilatc_x[3],Ilatc_y[3],Ilatc_z[3];//normalized box lengths -double Origin[3];//origin coordinates of the box -FILE *trj,*dpol,*vtemp,*conc; - -main() { - - void GetAtomlist(); - void GetAtomlist_mod(); - void GetCOdict(); - void AnalyzeTrajectory(); - void PostProcess(); - - GetAtomlist_mod(Snapshots); - GetCOdict(Cutoff); - AnalyzeTrajectory(Snapshots,Output3); - PostProcess(Output1,Output2,Output3); - -} - -void GetAtomlist_mod(char *name) { -/*This subroutine reads the bonds.petn file to set the number of atoms. It also checks that a full frame exists because it loops over the first frame to populate the Atomdic with the proper type for each atom id.*/ - FILE *fp; - char buffer[1000]; - int i,j, Nlink, iatom, itemp, id; - double BO,dtemp;//BO is bond order - - fp=fopen(name,"r"); - FileOpenError(fp,name); - - while(fscanf(fp,"%s",buffer)!=EOF) { - - if(strcmp(buffer,"particles")==0) { - fscanf(fp,"%d",&Natom); - printf("# of atoms : %d\n",Natom); - Allocation(); - } - if(strcmp(buffer,"q")==0) { - - for(i=0;iCOdic[iatomtype][jatomtype]) { - if(Molid!=MolTemp[iatom]) { - if(MolTemp[jatom]==-1) MolTemp[jatom]=MolTemp[iatom]; - else { - for(k=0;k