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make more use of fmtlib and replace fprintf with fputs where possible

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This commit is contained in:
Axel Kohlmeyer
2020-07-07 21:34:34 -04:00
parent c0f1472385
commit 8fbc8a7148
1 changed files with 31 additions and 27 deletions
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58
src/write_data.cpp
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@ -106,7 +106,7 @@ void WriteData::command(int narg, char **arg)
if (noinit == 0) {
if (comm->me == 0 && screen)
fprintf(screen,"System init for write_data ...\n");
fputs("System init for write_data ...\n",screen);
lmp->init();
// move atoms to new processors before writing file
@ -268,15 +268,18 @@ void WriteData::header()
for (int m = 0; m < modify->fix[i]->wd_header; m++)
modify->fix[i]->write_data_header(fp,m);
fprintf(fp,"\n");
fprintf(fp,"%-1.16e %-1.16e xlo xhi\n",domain->boxlo[0],domain->boxhi[0]);
fprintf(fp,"%-1.16e %-1.16e ylo yhi\n",domain->boxlo[1],domain->boxhi[1]);
fprintf(fp,"%-1.16e %-1.16e zlo zhi\n",domain->boxlo[2],domain->boxhi[2]);
// box info
auto box = fmt::format("\n{} {} xlo xhi"
"\n{} {} ylo yhi"
"\n{} {} zlo zhi\n",
domain->boxlo[0],domain->boxhi[0],
domain->boxlo[1],domain->boxhi[1],
domain->boxlo[2],domain->boxhi[2]);
if (domain->triclinic)
fprintf(fp,"%-1.16e %-1.16e %-1.16e xy xz yz\n",
domain->xy,domain->xz,domain->yz);
box += fmt::format("{} {} {} xy xz yz\n",
domain->xy,domain->xz,domain->yz);
fputs(box.c_str(),fp);
}
/* ----------------------------------------------------------------------
@ -287,8 +290,9 @@ void WriteData::type_arrays()
{
if (atom->mass) {
double *mass = atom->mass;
fprintf(fp,"\nMasses\n\n");
for (int i = 1; i <= atom->ntypes; i++) fprintf(fp,"%d %g\n",i,mass[i]);
fputs("\nMasses\n\n",fp);
for (int i = 1; i <= atom->ntypes; i++)
fmt::print(fp,"{} {:.16g}\n",i,mass[i]);
}
}
@ -300,27 +304,27 @@ void WriteData::force_fields()
{
if (force->pair && force->pair->writedata) {
if (pairflag == II) {
fprintf(fp,"\nPair Coeffs # %s\n\n", force->pair_style);
fmt::print(fp,"\nPair Coeffs # {}\n\n", force->pair_style);
force->pair->write_data(fp);
} else if (pairflag == IJ) {
fprintf(fp,"\nPairIJ Coeffs # %s\n\n", force->pair_style);
fmt::print(fp,"\nPairIJ Coeffs # {}\n\n", force->pair_style);
force->pair->write_data_all(fp);
}
}
if (force->bond && force->bond->writedata && atom->nbondtypes) {
fprintf(fp,"\nBond Coeffs # %s\n\n", force->bond_style);
fmt::print(fp,"\nBond Coeffs # {}\n\n", force->bond_style);
force->bond->write_data(fp);
}
if (force->angle && force->angle->writedata && atom->nangletypes) {
fprintf(fp,"\nAngle Coeffs # %s\n\n", force->angle_style);
fmt::print(fp,"\nAngle Coeffs # {}\n\n", force->angle_style);
force->angle->write_data(fp);
}
if (force->dihedral && force->dihedral->writedata && atom->ndihedraltypes) {
fprintf(fp,"\nDihedral Coeffs # %s\n\n", force->dihedral_style);
fmt::print(fp,"\nDihedral Coeffs # {}\n\n", force->dihedral_style);
force->dihedral->write_data(fp);
}
if (force->improper && force->improper->writedata && atom->nimpropertypes) {
fprintf(fp,"\nImproper Coeffs # %s\n\n", force->improper_style);
fmt::print(fp,"\nImproper Coeffs # {}\n\n", force->improper_style);
force->improper->write_data(fp);
}
}
@ -357,7 +361,7 @@ void WriteData::atoms()
MPI_Status status;
MPI_Request request;
fprintf(fp,"\nAtoms # %s\n\n",atom->atom_style);
fmt::print(fp,"\nAtoms # {}\n\n",atom->atom_style);
for (int iproc = 0; iproc < nprocs; iproc++) {
if (iproc) {
MPI_Irecv(&buf[0][0],maxrow*ncol,MPI_DOUBLE,iproc,0,world,&request);
@ -410,7 +414,7 @@ void WriteData::velocities()
MPI_Status status;
MPI_Request request;
fprintf(fp,"\nVelocities\n\n");
fputs("\nVelocities\n\n",fp);
for (int iproc = 0; iproc < nprocs; iproc++) {
if (iproc) {
MPI_Irecv(&buf[0][0],maxrow*ncol,MPI_DOUBLE,iproc,0,world,&request);
@ -464,7 +468,7 @@ void WriteData::bonds()
MPI_Status status;
MPI_Request request;
fprintf(fp,"\nBonds\n\n");
fputs("\nBonds\n\n",fp);
for (int iproc = 0; iproc < nprocs; iproc++) {
if (iproc) {
MPI_Irecv(&buf[0][0],maxrow*ncol,MPI_LMP_TAGINT,iproc,0,world,&request);
@ -519,7 +523,7 @@ void WriteData::angles()
MPI_Status status;
MPI_Request request;
fprintf(fp,"\nAngles\n\n");
fputs("\nAngles\n\n",fp);
for (int iproc = 0; iproc < nprocs; iproc++) {
if (iproc) {
MPI_Irecv(&buf[0][0],maxrow*ncol,MPI_LMP_TAGINT,iproc,0,world,&request);
@ -574,7 +578,7 @@ void WriteData::dihedrals()
MPI_Status status;
MPI_Request request;
fprintf(fp,"\nDihedrals\n\n");
fputs("\nDihedrals\n\n",fp);
for (int iproc = 0; iproc < nprocs; iproc++) {
if (iproc) {
MPI_Irecv(&buf[0][0],maxrow*ncol,MPI_LMP_TAGINT,iproc,0,world,&request);
@ -628,7 +632,7 @@ void WriteData::impropers()
MPI_Status status;
MPI_Request request;
fprintf(fp,"\nImpropers\n\n");
fputs("\nImpropers\n\n",fp);
for (int iproc = 0; iproc < nprocs; iproc++) {
if (iproc) {
MPI_Irecv(&buf[0][0],maxrow*ncol,MPI_LMP_TAGINT,iproc,0,world,&request);
@ -676,16 +680,16 @@ void WriteData::bonus(int flag)
// proc 0 pings each proc, receives its chunk, writes to file
// all other procs wait for ping, send their chunk to proc 0
int tmp,recvrow;
int tmp;
if (me == 0) {
MPI_Status status;
MPI_Request request;
if (flag == ELLIPSOID) fprintf(fp,"\nEllipsoids\n\n");
if (flag == LINE) fprintf(fp,"\nLines\n\n");
if (flag == TRIANGLE) fprintf(fp,"\nTriangles\n\n");
if (flag == BODY) fprintf(fp,"\nBodies\n\n");
if (flag == ELLIPSOID) fputs("\nEllipsoids\n\n",fp);
if (flag == LINE) fputs("\nLines\n\n",fp);
if (flag == TRIANGLE) fputs("\nTriangles\n\n",fp);
if (flag == BODY) fputs("\nBodies\n\n",fp);
for (int iproc = 0; iproc < nprocs; iproc++) {
if (iproc) {