ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

use utils::inumeric() for parsing integers, using qualified auto

Browse Source
This commit is contained in:
Axel Kohlmeyer
2025-06-28 03:19:17 -04:00
parent d5a344a5c8
commit 309e374867
1 changed files with 7 additions and 7 deletions
Download Patch File Download Diff File Expand all files Collapse all files

14
src/DIFFRACTION/compute_xrd.cpp
View File

@ -122,7 +122,7 @@ ComputeXRD::ComputeXRD(LAMMPS *lmp, int narg, char **arg) :
} else if (strcmp(arg[iarg],"LP") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal Compute XRD Command");
LP = utils::numeric(FLERR,arg[iarg+1],false,lmp);
LP = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
if (LP != 1 && LP != 0)
error->all(FLERR,"Compute XRD: LP must have value of 0 or 1");
@ -201,7 +201,7 @@ ComputeXRD::ComputeXRD(LAMMPS *lmp, int narg, char **arg) :
// Find reciprocal spacing and integer dimensions
for (int i=0; i<3; i++) {
dK[i] = prd_inv[i]*c[i];
Knmax[i] = ceil(Kmax / dK[i]);
Knmax[i] = (int) ceil(Kmax / dK[i]);
}
// Finding the intersection of the reciprocal space and Ewald sphere
@ -300,7 +300,7 @@ void ComputeXRD::compute_array()
double t0 = platform::walltime();
auto Fvec = new double[2*size_array_rows]; // Strct factor (real & imaginary)
auto *Fvec = new double[2*size_array_rows]; // Strct factor (real & imaginary)
// -- Note: array rows correspond to different RELP
ntypes = atom->ntypes;
@ -316,8 +316,8 @@ void ComputeXRD::compute_array()
}
}
auto xlocal = new double [3*nlocalgroup];
int *typelocal = new int [nlocalgroup];
auto *xlocal = new double[3*nlocalgroup];
auto *typelocal = new int[nlocalgroup];
nlocalgroup = 0;
for (int ii = 0; ii < nlocal; ii++) {
@ -349,7 +349,7 @@ void ComputeXRD::compute_array()
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(typelocal,xlocal,Fvec,m,frac,ASFXRD)
#endif
{
auto f = new double[ntypes]; // atomic structure factor by type
auto *f = new double[ntypes]; // atomic structure factor by type
int n,typei = 0;
double Fatom1 = 0.0; // structure factor per atom (real)
@ -485,7 +485,7 @@ void ComputeXRD::compute_array()
delete[] f;
} // End of pragma omp parallel region
auto scratch = new double[2*size_array_rows];
auto *scratch = new double[2*size_array_rows];
// Sum intensity for each ang-hkl combination across processors
MPI_Allreduce(Fvec,scratch,2*size_array_rows,MPI_DOUBLE,MPI_SUM,world);