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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8226 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-06-06 22:47:51 +00:00
parent f46eb9dedb
commit ef9e700545
1408 changed files with 58053 additions and 57983 deletions
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54
src/compute_rdf.cpp
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@ -5,7 +5,7 @@
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
@ -73,7 +73,7 @@ ComputeRDF::ComputeRDF(LAMMPS *lmp, int narg, char **arg) :
force->bounds(arg[iarg],atom->ntypes,ilo[npairs],ihi[npairs]);
force->bounds(arg[iarg+1],atom->ntypes,jlo[npairs],jhi[npairs]);
if (ilo[npairs] > ihi[npairs] || jlo[npairs] > jhi[npairs])
error->all(FLERR,"Illegal compute rdf command");
error->all(FLERR,"Illegal compute rdf command");
npairs++;
iarg += 2;
}
@ -87,7 +87,7 @@ ComputeRDF::ComputeRDF(LAMMPS *lmp, int narg, char **arg) :
for (int m = 0; m < npairs; m++)
for (i = ilo[m]; i <= ihi[m]; i++)
for (j = jlo[m]; j <= jhi[m]; j++)
rdfpair[nrdfpair[i][j]++][i][j] = m;
rdfpair[nrdfpair[i][j]++][i][j] = m;
memory->create(hist,npairs,nbin,"rdf:hist");
memory->create(histall,npairs,nbin,"rdf:histall");
@ -250,12 +250,12 @@ void ComputeRDF::compute_array()
if (ibin >= nbin) continue;
if (ipair)
for (ihisto = 0; ihisto < ipair; ihisto++)
hist[rdfpair[ihisto][itype][jtype]][ibin] += 1.0;
for (ihisto = 0; ihisto < ipair; ihisto++)
hist[rdfpair[ihisto][itype][jtype]][ibin] += 1.0;
if (newton_pair || j < nlocal) {
if (jpair)
for (ihisto = 0; ihisto < jpair; ihisto++)
hist[rdfpair[ihisto][jtype][itype]][ibin] += 1.0;
if (jpair)
for (ihisto = 0; ihisto < jpair; ihisto++)
hist[rdfpair[ihisto][jtype][itype]][ibin] += 1.0;
}
}
}
@ -276,16 +276,16 @@ void ComputeRDF::compute_array()
for (m = 0; m < npairs; m++) {
ncoord = 0.0;
for (ibin = 0; ibin < nbin; ibin++) {
rlower = ibin*delr;
rupper = (ibin+1)*delr;
nideal = constant *
(rupper*rupper*rupper - rlower*rlower*rlower) * jcount[m];
if (icount[m]*nideal != 0.0)
gr = histall[m][ibin] / (icount[m]*nideal);
else gr = 0.0;
ncoord += gr*nideal;
array[ibin][1+2*m] = gr;
array[ibin][2+2*m] = ncoord;
rlower = ibin*delr;
rupper = (ibin+1)*delr;
nideal = constant *
(rupper*rupper*rupper - rlower*rlower*rlower) * jcount[m];
if (icount[m]*nideal != 0.0)
gr = histall[m][ibin] / (icount[m]*nideal);
else gr = 0.0;
ncoord += gr*nideal;
array[ibin][1+2*m] = gr;
array[ibin][2+2*m] = ncoord;
}
}
@ -295,15 +295,15 @@ void ComputeRDF::compute_array()
for (m = 0; m < npairs; m++) {
ncoord = 0.0;
for (ibin = 0; ibin < nbin; ibin++) {
rlower = ibin*delr;
rupper = (ibin+1)*delr;
nideal = constant * (rupper*rupper - rlower*rlower) * jcount[m];
if (icount[m]*nideal != 0.0)
gr = histall[m][ibin] / (icount[m]*nideal);
else gr = 0.0;
ncoord += gr*nideal;
array[ibin][1+2*m] = gr;
array[ibin][2+2*m] = ncoord;
rlower = ibin*delr;
rupper = (ibin+1)*delr;
nideal = constant * (rupper*rupper - rlower*rlower) * jcount[m];
if (icount[m]*nideal != 0.0)
gr = histall[m][ibin] / (icount[m]*nideal);
else gr = 0.0;
ncoord += gr*nideal;
array[ibin][1+2*m] = gr;
array[ibin][2+2*m] = ncoord;
}
}
}