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Commit fbc435a0 authored by PabloPiaggi's avatar PabloPiaggi
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Formatted according to Lammps guidelines

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src/USER-MISC/compute_pair_entropy_atom.cpp
+ 42
− 45
View file @ fbc435a0
......@@ -40,23 +40,30 @@ using namespace MathConst;
/* ---------------------------------------------------------------------- */
ComputePairEntropyAtom::ComputePairEntropyAtom(LAMMPS *lmp, int narg, char **arg) :
ComputePairEntropyAtom::
ComputePairEntropyAtom(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg),
pair_entropy(NULL), pair_entropy_avg(NULL)
{
if (narg < 5 || narg > 10)
error->all(FLERR,"Illegal compute pentropy/atom command");
error->all(FLERR,"Illegal compute pentropy/atom command; wrong number"
" of arguments");
// Arguments are: sigma cutoff avg yes/no cutoff2
// Arguments are: sigma cutoff avg yes/no cutoff2 local yes/no
// sigma is the gaussian width
// cutoff is the cutoff for the calculation of g(r)
// avg is optional and it means averaginf the pair entropy over the neighbors
// avg is optional and allows averaging the pair entropy over neighbors
// the next argument should be yes or no
// cutoff2 is the cutoff for the averaging
// local is optional and allows using the local density to normalize
// the g(r)
sigma = force->numeric(FLERR,arg[3]);
if (sigma < 0.0) error->all(FLERR,"Illegal compute pentropy/atom"
" command; negative sigma");
cutoff = force->numeric(FLERR,arg[4]);
if (cutoff < 0.0) error->all(FLERR,"Illegal compute pentropy/atom command; negative cutoff");
if (cutoff < 0.0) error->all(FLERR,"Illegal compute pentropy/atom"
" command; negative cutoff");
avg_flag = 0;
local_flag = 0;
......@@ -66,20 +73,25 @@ ComputePairEntropyAtom::ComputePairEntropyAtom(LAMMPS *lmp, int narg, char **arg
while (iarg < narg) {
if (strcmp(arg[iarg],"avg") == 0) {
if (iarg+2 > narg)
error->all(FLERR,"Illegal compute pentropy/atom missing arguments after avg");
error->all(FLERR,"Illegal compute pentropy/atom;"
" missing arguments after avg");
if (strcmp(arg[iarg+1],"yes") == 0) avg_flag = 1;
else if (strcmp(arg[iarg+1],"no") == 0) avg_flag = 0;
else error->all(FLERR,"Illegal compute pentropy/atom argument after avg should be yes or no");
else error->all(FLERR,"Illegal compute pentropy/atom;"
" argument after avg should be yes or no");
cutoff2 = force->numeric(FLERR,arg[iarg+2]);
if (cutoff2 < 0.0) error->all(FLERR,"Illegal compute pentropy/atom command; negative cutoff2");
if (cutoff2 < 0.0) error->all(FLERR,"Illegal compute pentropy/atom"
" command; negative cutoff2");
cutsq2 = cutoff2*cutoff2;
iarg += 3;
} else if (strcmp(arg[iarg],"local") == 0) {
if (strcmp(arg[iarg+1],"yes") == 0) local_flag = 1;
else if (strcmp(arg[iarg+1],"no") == 0) local_flag = 0;
else error->all(FLERR,"Illegal compute pentropy/atom argument after local should be yes or no");
else error->all(FLERR,"Illegal compute pentropy/atom;"
" argument after local should be yes or no");
iarg += 2;
} else error->all(FLERR,"Illegal compute pentropy/atom argument after sigma and cutoff should be avg or local");
} else error->all(FLERR,"Illegal compute pentropy/atom; argument after"
" sigma and cutoff should be avg or local");
}
......@@ -87,7 +99,10 @@ ComputePairEntropyAtom::ComputePairEntropyAtom(LAMMPS *lmp, int narg, char **arg
nbin = static_cast<int>(cutoff / sigma) + 1;
nmax = 0;
maxneigh = 0;
deltabin = 2; // 2 seems a good compromise between speed and good mollification
// Number of bins above and below the central one that will be
// considered as affected by the gaussian kernel
// 2 seems a good compromise between speed and good mollification
deltabin = 2;
deltar = sigma;
peratom_flag = 1;
size_peratom_cols = 0;
......@@ -106,25 +121,16 @@ ComputePairEntropyAtom::~ComputePairEntropyAtom()
void ComputePairEntropyAtom::init()
{
if (force->pair == NULL)
error->all(FLERR,"Compute centro/atom requires a pair style be defined");
//double largest_cutsq;
//largest_cutsq = cutsq;
//if (cutsq2 > cutsq) largest_cutsq = cutsq2;
error->all(FLERR,"Compute centro/atom requires a pair style be"
" defined");
if ( (cutoff+cutoff2) > (force->pair->cutforce + neighbor->skin) )
{
//fprintf(screen, "%f %f %f %f \n", cutoff, cutoff2, (cutoff+cutoff2) , force->pair->cutforce + neighbor->skin );
error->all(FLERR,"Compute pentropy/atom cutoff is longer than pairwise cutoff. Increase the neighbor list skin distance.");
error->all(FLERR,"Compute pentropy/atom cutoff is longer than the"
" pairwise cutoff. Increase the neighbor list skin"
" distance.");
}
/*
if (2.0*sqrt(largest_cutsq) > force->pair->cutforce + neighbor->skin &&
comm->me == 0)
error->warning(FLERR,"Compute pentropy/atom cutoff may be too large to find "
"ghost atom neighbors");
*/
int count = 0;
for (int i = 0; i < modify->ncompute; i++)
if (strcmp(modify->compute[i]->style,"pentropy/atom") == 0) count++;
......@@ -180,15 +186,12 @@ void ComputePairEntropyAtom::compute_peratom()
memory->destroy(pair_entropy_avg);
nmax = atom->nmax;
memory->create(pair_entropy,nmax,"pentropy/atom:pair_entropy");
memory->create(pair_entropy_avg,nmax,"pentropy/atom:pair_entropy_avg");
memory->create(pair_entropy_avg,nmax,
"pentropy/atom:pair_entropy_avg");
vector_atom = pair_entropy_avg;
}
}
// invoke full neighbor list (will copy or build if necessary)
//neighbor->build_one(list);
inum = list->inum + list->gnum;
ilist = list->ilist;
numneigh = list->numneigh;
......@@ -218,13 +221,16 @@ void ComputePairEntropyAtom::compute_peratom()
// If local density is used, calculate it
if (local_flag) {
double neigh_cutoff = force->pair->cutforce + neighbor->skin;
double volume = (4./3.)*MY_PI*neigh_cutoff*neigh_cutoff*neigh_cutoff;
double volume =
(4./3.)*MY_PI*neigh_cutoff*neigh_cutoff*neigh_cutoff;
density = jnum / volume;
}
// calculate kernel normalization
double normConstantBase = 4*MY_PI*density; // Normalization of g(r)
normConstantBase *= sqrt(2.*MY_PI)*sigma; // Normalization of gaussian
// Normalization of g(r)
double normConstantBase = 4*MY_PI*density;
// Normalization of gaussian
normConstantBase *= sqrt(2.*MY_PI)*sigma;
double invNormConstantBase = 1./normConstantBase;
// loop over list of all neighbors within force cutoff
......@@ -245,8 +251,7 @@ void ComputePairEntropyAtom::compute_peratom()
// contribute to gofr
double r=sqrt(rsq);
int bin=floor(r/deltar);
int minbin, maxbin; // These cannot be unsigned
// Only consider contributions to g(r) of atoms less than n*sigma bins apart from the actual distance
int minbin, maxbin;
minbin=bin - deltabin;
if (minbin < 0) minbin=0;
if (minbin > (nbin-1)) minbin=nbin-1;
......@@ -255,19 +260,11 @@ void ComputePairEntropyAtom::compute_peratom()
for(int k=minbin;k<maxbin+1;k++) {
double invNormKernel=invNormConstantBase/rbinsq[k];
double distance = r - rbin[k];
gofr[k] += invNormKernel*exp(-distance*distance/sigmasq2) ;
gofr[k] += invNormKernel*exp(-distance*distance/sigmasq2);
}
}
}
/*
if (ii==500) {
for(int k=0;k<nbin;++k) {
fprintf(screen,"%f %f \n",rbin[k], gofr[k]);
}
}
*/
// Calculate integrand
double integrand[nbin];
for(int k=0;k<nbin;++k){
......@@ -305,8 +302,8 @@ void ComputePairEntropyAtom::compute_peratom()
pair_entropy_avg[i] = pair_entropy[i];
double counter = 1;
// loop over list of all neighbors within force cutoff
for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
j &= NEIGHMASK;
......
src/USER-MISC/compute_pair_entropy_atom.h
+ 1
− 13
View file @ fbc435a0
......@@ -59,21 +59,9 @@ Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Illegal compute pentropy/atom command3
UNDOCUMENTED
E: Illegal compute pentropy/atom command2
UNDOCUMENTED
E: Illegal compute pentropy/atom command1
UNDOCUMENTED
E: Compute pentropy/atom requires a pair style be defined
This is because the computation of the centro-symmetry values
This is because the computation of the pair entropy values
uses a pairwise neighbor list.
W: More than one compute pentropy/atom
......
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