Unverified Commit 53b8e329 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer Committed by GitHub
Browse files

Merge pull request #1552 from akohlmey/validate-data-file-numbers 

Validate more numbers read from data files
parents 64faa6c6 cbdc5dba

src/DIPOLE/atom_vec_dipole.cpp

+11 −9
Original line number Diff line number Diff line
@@ -17,10 +17,12 @@ 
#include "atom.h"

#include "comm.h"

#include "domain.h"

#include "force.h"

#include "modify.h"

#include "fix.h"

#include "memory.h"

#include "error.h"

#include "utils.h"



using namespace LAMMPS_NS;
@@ -780,19 +782,19 @@ void AtomVecDipole::data_atom(double *coord, imageint imagetmp, char **values) 
  if (nlocal == nmax) grow(0);



  tag[nlocal] = ATOTAGINT(values[0]);

  type[nlocal] = atoi(values[1]);

  type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);

  if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)

    error->one(FLERR,"Invalid atom type in Atoms section of data file");



  q[nlocal] = atof(values[2]);

  q[nlocal] = utils::numeric(FLERR,values[2],true,lmp);



  x[nlocal][0] = coord[0];

  x[nlocal][1] = coord[1];

  x[nlocal][2] = coord[2];



  mu[nlocal][0] = atof(values[6]);

  mu[nlocal][1] = atof(values[7]);

  mu[nlocal][2] = atof(values[8]);

  mu[nlocal][0] = utils::numeric(FLERR,values[6],true,lmp);

  mu[nlocal][1] = utils::numeric(FLERR,values[7],true,lmp);

  mu[nlocal][2] = utils::numeric(FLERR,values[8],true,lmp);

  mu[nlocal][3] = sqrt(mu[nlocal][0]*mu[nlocal][0] +

                       mu[nlocal][1]*mu[nlocal][1] +

                       mu[nlocal][2]*mu[nlocal][2]);
@@ -814,10 +816,10 @@ void AtomVecDipole::data_atom(double *coord, imageint imagetmp, char **values) 


int AtomVecDipole::data_atom_hybrid(int nlocal, char **values)

{

  q[nlocal] = atof(values[0]);

  mu[nlocal][0] = atof(values[1]);

  mu[nlocal][1] = atof(values[2]);

  mu[nlocal][2] = atof(values[3]);

  q[nlocal] = utils::numeric(FLERR,values[0],true,lmp);

  mu[nlocal][0] = utils::numeric(FLERR,values[1],true,lmp);

  mu[nlocal][1] = utils::numeric(FLERR,values[2],true,lmp);

  mu[nlocal][2] = utils::numeric(FLERR,values[3],true,lmp);

  mu[nlocal][3] = sqrt(mu[nlocal][0]*mu[nlocal][0] +

                       mu[nlocal][1]*mu[nlocal][1] +

                       mu[nlocal][2]*mu[nlocal][2]);

src/KOKKOS/atom_vec_angle_kokkos.cpp

+6 −4
Original line number Diff line number Diff line
@@ -16,11 +16,13 @@ 
#include "atom_kokkos.h"

#include "comm_kokkos.h"

#include "domain.h"

#include "force.h"

#include "modify.h"

#include "fix.h"

#include "atom_masks.h"

#include "memory_kokkos.h"

#include "error.h"

#include "utils.h"



using namespace LAMMPS_NS;
@@ -1632,9 +1634,9 @@ void AtomVecAngleKokkos::data_atom(double *coord, imageint imagetmp, 
  if (nlocal == nmax) grow(0);

  atomKK->modified(Host,ALL_MASK);



  h_tag(nlocal) = atoi(values[0]);

  h_molecule(nlocal) = atoi(values[1]);

  h_type(nlocal) = atoi(values[2]);

  h_tag(nlocal) = utils::inumeric(FLERR,values[0],true,lmp);

  h_molecule(nlocal) = utils::inumeric(FLERR,values[1],true,lmp);

  h_type(nlocal) = utils::inumeric(FLERR,values[2],true,lmp);

  if (h_type(nlocal) <= 0 || h_type(nlocal) > atom->ntypes)

    error->one(FLERR,"Invalid atom type in Atoms section of data file");
@@ -1661,7 +1663,7 @@ void AtomVecAngleKokkos::data_atom(double *coord, imageint imagetmp, 


int AtomVecAngleKokkos::data_atom_hybrid(int nlocal, char **values)

{

  h_molecule(nlocal) = atoi(values[0]);

  h_molecule(nlocal) = utils::inumeric(FLERR,values[0],true,lmp);

  h_num_bond(nlocal) = 0;

  h_num_angle(nlocal) = 0;

  return 1;

src/KOKKOS/atom_vec_atomic_kokkos.cpp

+4 −2
Original line number Diff line number Diff line
@@ -16,11 +16,13 @@ 
#include "atom_kokkos.h"

#include "comm_kokkos.h"

#include "domain.h"

#include "force.h"

#include "modify.h"

#include "fix.h"

#include "atom_masks.h"

#include "memory_kokkos.h"

#include "error.h"

#include "utils.h"



using namespace LAMMPS_NS;
@@ -823,8 +825,8 @@ void AtomVecAtomicKokkos::data_atom(double *coord, tagint imagetmp, 
  int nlocal = atom->nlocal;

  if (nlocal == nmax) grow(0);



  h_tag[nlocal] = atoi(values[0]);

  h_type[nlocal] = atoi(values[1]);

  h_tag[nlocal] = utils::inumeric(FLERR,values[0],true,lmp);

  h_type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);

  if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)

    error->one(FLERR,"Invalid atom type in Atoms section of data file");

src/KOKKOS/atom_vec_bond_kokkos.cpp

+6 −4
Original line number Diff line number Diff line
@@ -16,11 +16,13 @@ 
#include "atom_kokkos.h"

#include "comm_kokkos.h"

#include "domain.h"

#include "force.h"

#include "modify.h"

#include "fix.h"

#include "atom_masks.h"

#include "memory_kokkos.h"

#include "error.h"

#include "utils.h"



using namespace LAMMPS_NS;
@@ -1058,9 +1060,9 @@ void AtomVecBondKokkos::data_atom(double *coord, imageint imagetmp, 
  if (nlocal == nmax) grow(0);

  atomKK->modified(Host,ALL_MASK);



  h_tag(nlocal) = atoi(values[0]);

  h_molecule(nlocal) = atoi(values[1]);

  h_type(nlocal) = atoi(values[2]);

  h_tag(nlocal) = utils::inumeric(FLERR,values[0],true,lmp);

  h_molecule(nlocal) = utils::inumeric(FLERR,values[1],true,lmp);

  h_type(nlocal) = utils::inumeric(FLERR,values[2],true,lmp);

  if (h_type(nlocal) <= 0 || h_type(nlocal) > atom->ntypes)

    error->one(FLERR,"Invalid atom type in Atoms section of data file");
@@ -1086,7 +1088,7 @@ void AtomVecBondKokkos::data_atom(double *coord, imageint imagetmp, 


int AtomVecBondKokkos::data_atom_hybrid(int nlocal, char **values)

{

  h_molecule(nlocal) = atoi(values[0]);

  h_molecule(nlocal) = utils::inumeric(FLERR,values[0],true,lmp);

  h_num_bond(nlocal) = 0;

  return 1;

}

src/KOKKOS/atom_vec_charge_kokkos.cpp

+6 −4
Original line number Diff line number Diff line
@@ -16,11 +16,13 @@ 
#include "atom_kokkos.h"

#include "comm_kokkos.h"

#include "domain.h"

#include "force.h"

#include "modify.h"

#include "fix.h"

#include "atom_masks.h"

#include "memory_kokkos.h"

#include "error.h"

#include "utils.h"



using namespace LAMMPS_NS;
@@ -959,12 +961,12 @@ void AtomVecChargeKokkos::data_atom(double *coord, imageint imagetmp, 
  int nlocal = atom->nlocal;

  if (nlocal == nmax) grow(0);



  h_tag[nlocal] = atoi(values[0]);

  h_type[nlocal] = atoi(values[1]);

  h_tag[nlocal] = utils::inumeric(FLERR,values[0],true,lmp);

  h_type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);

  if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)

    error->one(FLERR,"Invalid atom type in Atoms section of data file");



  h_q[nlocal] = atof(values[2]);

  h_q[nlocal] = utils::numeric(FLERR,values[2],true,lmp);



  h_x(nlocal,0) = coord[0];

  h_x(nlocal,1) = coord[1];
@@ -988,7 +990,7 @@ void AtomVecChargeKokkos::data_atom(double *coord, imageint imagetmp, 


int AtomVecChargeKokkos::data_atom_hybrid(int nlocal, char **values)

{

  h_q[nlocal] = atof(values[0]);

  h_q[nlocal] = utils::numeric(FLERR,values[0],true,lmp);



  return 1;

}

CRA Git | Maintained and supported by SUSTech CRA and CCSE