Commit 76a2a9ab authored by Aidan Thompson's avatar Aidan Thompson
Browse files

Fixed normalization error for ordinate degree

parent 8223f5e0
Loading
Loading
Loading
Loading
+35 −35
Original line number Diff line number Diff line
@@ -12,38 +12,38 @@
8 30 0 0 0 0
9 34 0 0 0 0
10 38 0 0 0 0
11 42 0.00152868 0.00123333 0 0
12 46 0.096401 0.07888 0 0
13 50 0.418453 0.41588 0 0
14 54 0.506477 0.82378 0 0
15 58 0.408265 1.15264 0 0
16 62 0.39048 1.46717 0 0
17 66 0.43199 1.81511 0 0
18 70 0.495001 2.21377 0 0
19 74 0.549314 2.65613 0 0
20 78 0.586929 3.12873 0.000290833 2e-05
21 82 0.619347 3.62739 0.00150483 0.000123333
22 86 0.644793 4.14651 0.00573476 0.000516667
23 90 0.664615 4.68151 0.00996515 0.0012
24 94 0.680251 5.22921 0.0147164 0.00221
25 98 0.679622 5.77635 0.0195919 0.00355333
26 102 0.675331 6.32011 0.0279862 0.00547333
27 106 0.659266 6.85083 0.0431972 0.00843667
28 110 0.640721 7.36672 0.0679453 0.0130967
29 114 0.609075 7.85709 0.0903345 0.0192933
30 118 0.578386 8.32278 0.12826 0.0280933
31 122 0.535658 8.75409 0.169594 0.0397267
32 126 0.494864 9.15256 0.208251 0.05401
33 130 0.4498 9.51475 0.275366 0.0728967
34 134 0.40817 9.8434 0.354045 0.09718
35 138 0.362856 10.1356 0.459385 0.12869
36 142 0.328968 10.4005 0.606056 0.170257
37 146 0.291793 10.6354 0.796038 0.224857
38 150 0.259831 10.8446 1.04618 0.296613
39 154 0.2281 11.0283 1.34162 0.38863
40 158 0.191749 11.1827 1.62681 0.500213
41 162 0.15663 11.3088 1.86309 0.627997
42 166 0.121865 11.407 1.89445 0.757927
43 170 0.0881334 11.4779 1.67713 0.872957
44 174 0.0523029 11.52 1.17909 0.953827
45 178 0.0169789 11.5337 0.417313 0.98245
11 42 2.66805e-05 0.00123333 0 0
12 46 0.00168251 0.07888 0 0
13 50 0.00730338 0.41588 0 0
14 54 0.00883969 0.82378 0 0
15 58 0.00712558 1.15264 0 0
16 62 0.00681516 1.46717 0 0
17 66 0.00753965 1.81511 0 0
18 70 0.0086394 2.21377 0 0
19 74 0.00958735 2.65613 0 0
20 78 0.0102438 3.12873 5.076e-06 2e-05
21 82 0.0108097 3.62739 2.62642e-05 0.000123333
22 86 0.0112538 4.14651 0.000100091 0.000516667
23 90 0.0115997 4.68151 0.000173925 0.0012
24 94 0.0118726 5.22921 0.00025685 0.00221
25 98 0.0118616 5.77635 0.000341943 0.00355333
26 102 0.0117868 6.32011 0.000488452 0.00547333
27 106 0.0115064 6.85083 0.000753934 0.00843667
28 110 0.0111827 7.36672 0.00118587 0.0130967
29 114 0.0106304 7.85709 0.00157663 0.0192933
30 118 0.0100947 8.32278 0.00223856 0.0280933
31 122 0.009349 8.75409 0.00295997 0.0397267
32 126 0.008637 9.15256 0.00363466 0.05401
33 130 0.00785049 9.51475 0.00480604 0.0728967
34 134 0.00712391 9.8434 0.00617924 0.09718
35 138 0.00633303 10.1356 0.00801778 0.12869
36 142 0.00574158 10.4005 0.0105777 0.170257
37 146 0.00509275 10.6354 0.0138935 0.224857
38 150 0.0045349 10.8446 0.0182593 0.296613
39 154 0.00398109 11.0283 0.0234156 0.38863
40 158 0.00334665 11.1827 0.0283932 0.500213
41 162 0.00273371 11.3088 0.032517 0.627997
42 166 0.00212695 11.407 0.0330644 0.757927
43 170 0.00153822 11.4779 0.0292715 0.872957
44 174 0.000912858 11.52 0.0205789 0.953827
45 178 0.000296337 11.5337 0.00728348 0.98245
+19 −19
Original line number Diff line number Diff line
@@ -133,21 +133,21 @@ ComputeADF::ComputeADF(LAMMPS *lmp, int narg, char **arg) :
  } else {
    cutflag = 1;
    iarg = 4;
    for (int itriple = 0; itriple < ntriples; itriple++) {
      force->bounds(FLERR,arg[iarg],atom->ntypes,ilo[itriple],ihi[itriple]);
      force->bounds(FLERR,arg[iarg+1],atom->ntypes,jlo[itriple],jhi[itriple]);
      force->bounds(FLERR,arg[iarg+2],atom->ntypes,klo[itriple],khi[itriple]);
      if (ilo[itriple] > ihi[itriple] || 
          jlo[itriple] > jhi[itriple] || 
          klo[itriple] > khi[itriple])
    for (int m = 0; m < ntriples; m++) {
      force->bounds(FLERR,arg[iarg],atom->ntypes,ilo[m],ihi[m]);
      force->bounds(FLERR,arg[iarg+1],atom->ntypes,jlo[m],jhi[m]);
      force->bounds(FLERR,arg[iarg+2],atom->ntypes,klo[m],khi[m]);
      if (ilo[m] > ihi[m] || 
          jlo[m] > jhi[m] || 
          klo[m] > khi[m])
        error->all(FLERR,"Illegal compute adf command");
      rcutinnerj[itriple] = force->numeric(FLERR,arg[iarg+3]);
      rcutouterj[itriple] = force->numeric(FLERR,arg[iarg+4]);
      if (rcutinnerj[itriple] < 0.0 || rcutinnerj[itriple] >= rcutouterj[itriple])
      rcutinnerj[m] = force->numeric(FLERR,arg[iarg+3]);
      rcutouterj[m] = force->numeric(FLERR,arg[iarg+4]);
      if (rcutinnerj[m] < 0.0 || rcutinnerj[m] >= rcutouterj[m])
        error->all(FLERR,"Illegal compute adf command");
      rcutinnerk[itriple] = force->numeric(FLERR,arg[iarg+5]);
      rcutouterk[itriple] = force->numeric(FLERR,arg[iarg+6]);
      if (rcutinnerk[itriple] < 0.0 || rcutinnerk[itriple] >= rcutouterk[itriple])
      rcutinnerk[m] = force->numeric(FLERR,arg[iarg+5]);
      rcutouterk[m] = force->numeric(FLERR,arg[iarg+6]);
      if (rcutinnerk[m] < 0.0 || rcutinnerk[m] >= rcutouterk[m])
        error->all(FLERR,"Illegal compute adf command");
      iarg += nargsperadf;
    }
@@ -377,14 +377,14 @@ void ComputeADF::compute_array()

  // zero the histogram counts

  for (i = 0; i < ntriples; i++)
    for (j = 0; j < nbin; j++)
      hist[i][j] = 0.0;
  for (m = 0; m < ntriples; m++)
    for (ibin = 0; ibin < nbin; ibin++)
      hist[m][ibin] = 0.0;

  // zero the central atom counts

  for (i = 0; i < ntriples; i++)
    iatomcount[i] = 0;
  for (m = 0; m < ntriples; m++)
    iatomcount[m] = 0;

  // tally the ADFs
  // all three atoms i, j, and k must be in fix group
@@ -563,7 +563,7 @@ void ComputeADF::compute_array()
      count += histall[m][ibin];

    double normfac1, pdftheta, normfac2, adftheta;
    if (count > 0.0) normfac1 = deltaxinv/count;
    if (count > 0.0) normfac1 = 1.0/deltax/count;
    else normfac1 = 0.0;
    if (iatomcountall[m] > 0.0) normfac2 = 1.0/iatomcountall[m];
    else normfac2 = 0.0;