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refactor write_tables()

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This commit is contained in:
Axel Kohlmeyer
2021-05-04 11:50:23 -04:00
parent df0f628ad1
commit b22b2dcba1
1 changed files with 73 additions and 70 deletions
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143
src/MANYBODY/pair_bop.cpp
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@ -1852,12 +1852,12 @@ void PairBOP::read_table(char *filename)
double ****gpara = nullptr;
PotentialFileReader *reader = nullptr;
if (comm->me == 0) {
if (bop_elements) {
for (int i = 0; i < bop_types; i++) delete [] bop_elements[i];
delete [] bop_elements;
}
if (bop_elements) {
for (int i = 0; i < bop_types; i++) delete [] bop_elements[i];
delete [] bop_elements;
}
if (comm->me == 0) {
try {
reader = new PotentialFileReader(lmp, filename, "BOP");
bop_types = reader->next_int();
@ -1882,6 +1882,16 @@ void PairBOP::read_table(char *filename)
allocate();
memory->create(rcut,npairs,"BOP:rcut");
// copy element labels to all MPI ranks for use with write_tables()
if (comm->me != 0) bop_elements = new char*[bop_types];
for (int i = 0; i < bop_types; ++i) {
int n=0;
if (comm->me == 0) n = strlen(bop_elements[i])+1;
MPI_Bcast(&n,1,MPI_INT,0,world);
if (comm->me != 0) bop_elements[i] = new char[n];
MPI_Bcast(bop_elements[i],n,MPI_CHAR,0,world);
}
if (comm->me == 0) {
try {
// continue reading from already opened potential file
@ -2184,89 +2194,82 @@ void PairBOP::initial_pi(int n)
/* ---------------------------------------------------------------------- */
#if defined(LMP_BOP_WRITE_TABLES)
#define MAXLINE 1024
void PairBOP::write_tables(int npts)
{
char line[MAXLINE];
char tag[6] = "";
FILE* fp = nullptr;
double xmin,xmax,x,uf,vf,wf,ufp,vfp,wfp;
std::string filename;
sprintf(tag,"%d",comm->me);
for (int i = 0; i < bop_types; i++) {
for (int j = 0; j < bop_types; j++) {
int param = elem2param[i][j];
PairParameters & pair = pairParameters[param];
for (int i = 0; i < bop_types; i++)
for (int j = 0; j < bop_types; j++) {
int param = elem2param[i][j];
PairParameters & pair = pairParameters[param];
filename = fmt::format("{}{}_Pair_SPR_{}",bop_elements[i],
bop_elements[j],comm->me);
strcpy(line,bop_elements[i]);
strcat(line,bop_elements[j]);
strcat(line,"_Pair_SPR_");
strcat(line,tag);
fp = fopen(line, "w");
xmin = (pair.betaS)->get_xmin();
xmax = (pair.betaS)->get_xmax();
xmax = xmin + (xmax - xmin) * 1.1;
xmin = 1.0;
for (int k = 0; k < npts; k++) {
x = xmin + (xmax-xmin) * k / (npts-1);
(pair.betaS)->value(x, uf, 1, ufp, 1);
(pair.betaP)->value(x, vf, 1, vfp, 1);
(pair.rep)->value(x, wf, 1, wfp, 1);
fprintf(fp,"%12.4f %12.4f %12.4f %12.4f %12.4f %12.4f %12.4f \n",x,uf,vf,wf,ufp,vfp,wfp);
}
fclose(fp);
if (pair.cutL != 0) {
strcpy(line,bop_elements[i]);
strcat(line,bop_elements[j]);
strcat(line,"_Pair_L_");
strcat(line,tag);
fp = fopen(line, "w");
xmin = (pair.cphi)->get_xmin();
xmax = (pair.cphi)->get_xmax();
fp = fopen(filename.c_str(), "w");
xmin = (pair.betaS)->get_xmin();
xmax = (pair.betaS)->get_xmax();
xmax = xmin + (xmax - xmin) * 1.1;
xmin = 1.0;
for (int k = 0; k < npts; k++) {
x = xmin + (xmax-xmin) * k / (npts-1);
(pair.cphi)->value(x, uf, 1, ufp, 1);
(pair.betaS)->value(x, uf, 1, ufp, 1);
(pair.betaP)->value(x, vf, 1, vfp, 1);
(pair.rep)->value(x, wf, 1, wfp, 1);
fprintf(fp,"%12.4f %12.4f %12.4f %12.4f %12.4f %12.4f %12.4f \n",
x,uf,vf,wf,ufp,vfp,wfp);
}
fclose(fp);
if (pair.cutL != 0) {
filename = fmt::format("{}{}_Pair_L_{}",bop_elements[i],
bop_elements[j],comm->me);
fp = fopen(filename.c_str(), "w");
xmin = (pair.cphi)->get_xmin();
xmax = (pair.cphi)->get_xmax();
xmax = xmin + (xmax - xmin) * 1.1;
xmin = 1.0;
for (int k = 0; k < npts; k++) {
x = xmin + (xmax-xmin) * k / (npts-1);
(pair.cphi)->value(x, uf, 1, ufp, 1);
fprintf(fp,"%12.4f %12.4f %12.4f \n",x,uf,ufp);
}
fclose(fp);
}
filename = fmt::format("{}{}_Pair_BO_{}", bop_elements[i],
bop_elements[j], comm->me);
fp = fopen(filename.c_str(), "w");
xmin = (pair.bo)->get_xmin();
xmax = (pair.bo)->get_xmax();
for (int k = 0; k < npts; k++) {
x = xmin + (xmax-xmin) * k / (npts-1);
(pair.bo)->value(x, uf, 1, ufp, 1);
fprintf(fp,"%12.4f %12.4f %12.4f \n",x,uf,ufp);
}
fclose(fp);
}
strcpy(line,bop_elements[i]);
strcat(line,bop_elements[j]);
strcat(line,"_Pair_BO_");
strcat(line,tag);
fp = fopen(line, "w");
xmin = (pair.bo)->get_xmin();
xmax = (pair.bo)->get_xmax();
for (int k = 0; k < npts; k++) {
x = xmin + (xmax-xmin) * k / (npts-1);
(pair.bo)->value(x, uf, 1, ufp, 1);
fprintf(fp,"%12.4f %12.4f %12.4f \n",x,uf,ufp);
}
fclose(fp);
}
for (int i = 0; i < bop_types; i++)
for (int j = 0; j < bop_types; j++)
for (int k = 0; k < bop_types; k++) {
strcpy(line,bop_elements[i]);
strcat(line,bop_elements[j]);
strcat(line,bop_elements[k]);
strcat(line,"_Triple_G_");
strcat(line,tag);
fp = fopen(line, "w");
int param = elem3param[i][j][k];
auto &G = tripletParameters[param];
xmin = G.get_xmin();
xmax = G.get_xmax();
for (int n = 0; n < npts; n++) {
x = xmin + (xmax-xmin) * n / (npts-1);
G.value(x, uf, 1, ufp, 1);
fprintf(fp,"%12.4f %12.4f %12.4f \n",x,uf,ufp);
for (int i = 0; i < bop_types; i++) {
for (int j = 0; j < bop_types; j++) {
for (int k = 0; k < bop_types; k++) {
filename = fmt::format("{}{}{}_Triple_G_{}", bop_elements[i],
bop_elements[j],bop_elements[k],comm->me);
fp = fopen(filename.c_str(), "w");
int param = elem3param[i][j][k];
auto &G = tripletParameters[param];
xmin = G.get_xmin();
xmax = G.get_xmax();
for (int n = 0; n < npts; n++) {
x = xmin + (xmax-xmin) * n / (npts-1);
G.value(x, uf, 1, ufp, 1);
fprintf(fp,"%12.4f %12.4f %12.4f \n",x,uf,ufp);
}
fclose(fp);
}
}
fclose(fp);
}
}
#endif