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add error location propagation to atom->set_mass() and atom->check_mass()

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This commit is contained in:
Axel Kohlmeyer
2016-10-26 16:01:40 -04:00
parent 35753b8f08
commit f9a9e27f5a
23 changed files with 50 additions and 50 deletions
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2
src/GPU/pair_eam_alloy_gpu.cpp
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@ -336,7 +336,7 @@ void PairEAMAlloyGPU::coeff(int narg, char **arg)
for (j = i; j <= n; j++) {
if (map[i] >= 0 && map[j] >= 0) {
setflag[i][j] = 1;
if (i == j) atom->set_mass(i,setfl->mass[map[i]]);
if (i == j) atom->set_mass(FLERR,i,setfl->mass[map[i]]);
count++;
}
}

2
src/GPU/pair_eam_fs_gpu.cpp
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@ -336,7 +336,7 @@ void PairEAMFSGPU::coeff(int narg, char **arg)
for (j = i; j <= n; j++) {
if (map[i] >= 0 && map[j] >= 0) {
setflag[i][j] = 1;
if (i == j) atom->set_mass(i,fs->mass[map[i]]);
if (i == j) atom->set_mass(FLERR,i,fs->mass[map[i]]);
count++;
}
}

2
src/KOKKOS/pair_eam_alloy_kokkos.cpp
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@ -936,7 +936,7 @@ void PairEAMAlloyKokkos<DeviceType>::coeff(int narg, char **arg)
for (j = i; j <= n; j++) {
if (map[i] >= 0 && map[j] >= 0) {
setflag[i][j] = 1;
if (i == j) atom->set_mass(i,setfl->mass[map[i]]);
if (i == j) atom->set_mass(FLERR,i,setfl->mass[map[i]]);
count++;
}
}

2
src/KOKKOS/pair_eam_fs_kokkos.cpp
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@ -941,7 +941,7 @@ void PairEAMFSKokkos<DeviceType>::coeff(int narg, char **arg)
for (j = i; j <= n; j++) {
if (map[i] >= 0 && map[j] >= 0) {
setflag[i][j] = 1;
if (i == j) atom->set_mass(i,fs->mass[map[i]]);
if (i == j) atom->set_mass(FLERR,i,fs->mass[map[i]]);
count++;
}
}

2
src/MANYBODY/pair_adp.cpp
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@ -493,7 +493,7 @@ void PairADP::coeff(int narg, char **arg)
for (j = i; j <= n; j++) {
if (map[i] >= 0 && map[j] >= 0) {
setflag[i][j] = 1;
if (i == j) atom->set_mass(i,setfl->mass[map[i]]);
if (i == j) atom->set_mass(FLERR,i,setfl->mass[map[i]]);
count++;
}
}

2
src/MANYBODY/pair_eam.cpp
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@ -395,7 +395,7 @@ void PairEAM::coeff(int narg, char **arg)
if (i == j) {
setflag[i][i] = 1;
map[i] = ifuncfl;
atom->set_mass(i,funcfl[ifuncfl].mass);
atom->set_mass(FLERR,i,funcfl[ifuncfl].mass);
count++;
}
scale[i][j] = 1.0;

2
src/MANYBODY/pair_eam_alloy.cpp
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@ -99,7 +99,7 @@ void PairEAMAlloy::coeff(int narg, char **arg)
for (j = i; j <= n; j++) {
if (map[i] >= 0 && map[j] >= 0) {
setflag[i][j] = 1;
if (i == j) atom->set_mass(i,setfl->mass[map[i]]);
if (i == j) atom->set_mass(FLERR,i,setfl->mass[map[i]]);
count++;
}
scale[i][j] = 1.0;

2
src/MANYBODY/pair_eam_fs.cpp
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@ -99,7 +99,7 @@ void PairEAMFS::coeff(int narg, char **arg)
for (j = i; j <= n; j++) {
if (map[i] >= 0 && map[j] >= 0) {
setflag[i][j] = 1;
if (i == j) atom->set_mass(i,fs->mass[map[i]]);
if (i == j) atom->set_mass(FLERR,i,fs->mass[map[i]]);
count++;
}
scale[i][j] = 1.0;

2
src/MANYBODY/pair_eim.cpp
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@ -415,7 +415,7 @@ void PairEIM::coeff(int narg, char **arg)
for (j = i; j <= n; j++)
if (map[i] >= 0 && map[j] >= 0) {
setflag[i][j] = 1;
if (i == j) atom->set_mass(i,setfl->mass[map[i]]);
if (i == j) atom->set_mass(FLERR,i,setfl->mass[map[i]]);
count++;
}

2
src/MEAM/pair_meam.cpp
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@ -397,7 +397,7 @@ void PairMEAM::coeff(int narg, char **arg)
for (int j = i; j <= n; j++)
if (map[i] >= 0 && map[j] >= 0) {
setflag[i][j] = 1;
if (i == j) atom->set_mass(i,mass[map[i]]);
if (i == j) atom->set_mass(FLERR,i,mass[map[i]]);
count++;
}

2
src/REPLICA/prd.cpp
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@ -165,7 +165,7 @@ void PRD::command(int narg, char **arg)
// create Velocity class for velocity creation in dephasing
// pass it temperature compute, loop_setting, dist_setting settings
atom->check_mass();
atom->check_mass(FLERR);
velocity = new Velocity(lmp);
velocity->init_external("all");

2
src/RIGID/fix_shake.cpp
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@ -112,7 +112,7 @@ FixShake::FixShake(LAMMPS *lmp, int narg, char **arg) :
else if (strcmp(arg[next],"t") == 0) mode = 't';
else if (strcmp(arg[next],"m") == 0) {
mode = 'm';
atom->check_mass();
atom->check_mass(FLERR);
// break if keyword that is not b,a,t,m

2
src/USER-MGPT/pair_mgpt.cpp
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@ -1983,7 +1983,7 @@ void PairMGPT::coeff(int narg, char **arg)
// Set atomic mass.
for(int i = 1; i <= atom->ntypes; i++)
atom->set_mass(i, splinepot.mass);
atom->set_mass(FLERR,i, splinepot.mass);
// Initialize linear algebra routines.
linalg = mgpt_linalg(lmax,single_precision);

2
src/USER-MISC/fix_addtorque.cpp
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@ -195,7 +195,7 @@ void FixAddTorque::post_force(int vflag)
modify->addstep_compute(update->ntimestep + 1);
}
atom->check_mass();
atom->check_mass(FLERR);
double masstotal = group->mass(igroup);
group->xcm(igroup,masstotal,xcm);
group->inertia(igroup,xcm,inertia);

2
src/USER-OMP/pair_eam_alloy_omp.cpp
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@ -98,7 +98,7 @@ void PairEAMAlloyOMP::coeff(int narg, char **arg)
for (j = i; j <= n; j++) {
if (map[i] >= 0 && map[j] >= 0) {
setflag[i][j] = 1;
if (i == j) atom->set_mass(i,setfl->mass[map[i]]);
if (i == j) atom->set_mass(FLERR,i,setfl->mass[map[i]]);
count++;
}
scale[i][j] = 1.0;

2
src/USER-OMP/pair_eam_fs_omp.cpp
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@ -98,7 +98,7 @@ void PairEAMFSOMP::coeff(int narg, char **arg)
for (j = i; j <= n; j++) {
if (map[i] >= 0 && map[j] >= 0) {
setflag[i][j] = 1;
if (i == j) atom->set_mass(i,fs->mass[map[i]]);
if (i == j) atom->set_mass(FLERR,i,fs->mass[map[i]]);
count++;
}
scale[i][j] = 1.0;

34
src/atom.cpp
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@ -503,7 +503,7 @@ void Atom::init()
// check arrays that are atom type in length
check_mass();
check_mass(FLERR);
// setup of firstgroup
@ -1408,23 +1408,23 @@ void Atom::allocate_type_arrays()
type_offset may be used when reading multiple data files
------------------------------------------------------------------------- */
void Atom::set_mass(const char *str, int type_offset)
void Atom::set_mass(const char *file, int line, const char *str, int type_offset)
{
if (mass == NULL) error->all(FLERR,"Cannot set mass for this atom style");
if (mass == NULL) error->all(file,line,"Cannot set mass for this atom style");
int itype;
double mass_one;
int n = sscanf(str,"%d %lg",&itype,&mass_one);
if (n != 2) error->all(FLERR,"Invalid mass line in data file");
if (n != 2) error->all(file,line,"Invalid mass line in data file");
itype += type_offset;
if (itype < 1 || itype > ntypes)
error->all(FLERR,"Invalid type for mass set");
error->all(file,line,"Invalid type for mass set");
mass[itype] = mass_one;
mass_setflag[itype] = 1;
if (mass[itype] <= 0.0) error->all(FLERR,"Invalid mass value");
if (mass[itype] <= 0.0) error->all(file,line,"Invalid mass value");
}
/* ----------------------------------------------------------------------
@ -1432,16 +1432,16 @@ void Atom::set_mass(const char *str, int type_offset)
called from EAM pair routine
------------------------------------------------------------------------- */
void Atom::set_mass(int itype, double value)
void Atom::set_mass(const char *file, int line, int itype, double value)
{
if (mass == NULL) error->all(FLERR,"Cannot set mass for this atom style");
if (mass == NULL) error->all(file,line,"Cannot set mass for this atom style");
if (itype < 1 || itype > ntypes)
error->all(FLERR,"Invalid type for mass set");
error->all(file,line,"Invalid type for mass set");
mass[itype] = value;
mass_setflag[itype] = 1;
if (mass[itype] <= 0.0) error->all(FLERR,"Invalid mass value");
if (mass[itype] <= 0.0) error->all(file,line,"Invalid mass value");
}
/* ----------------------------------------------------------------------
@ -1449,19 +1449,19 @@ void Atom::set_mass(int itype, double value)
called from reading of input script
------------------------------------------------------------------------- */
void Atom::set_mass(int narg, char **arg)
void Atom::set_mass(const char *file, int line, int narg, char **arg)
{
if (mass == NULL) error->all(FLERR,"Cannot set mass for this atom style");
if (mass == NULL) error->all(file,line,"Cannot set mass for this atom style");
int lo,hi;
force->bounds(arg[0],ntypes,lo,hi);
if (lo < 1 || hi > ntypes) error->all(FLERR,"Invalid type for mass set");
force->bounds(file,line,arg[0],ntypes,lo,hi);
if (lo < 1 || hi > ntypes) error->all(file,line,"Invalid type for mass set");
for (int itype = lo; itype <= hi; itype++) {
mass[itype] = atof(arg[1]);
mass_setflag[itype] = 1;
if (mass[itype] <= 0.0) error->all(FLERR,"Invalid mass value");
if (mass[itype] <= 0.0) error->all(file,line,"Invalid mass value");
}
}
@ -1481,12 +1481,12 @@ void Atom::set_mass(double *values)
check that all masses have been set
------------------------------------------------------------------------- */
void Atom::check_mass()
void Atom::check_mass(const char *file, int line)
{
if (mass == NULL) return;
for (int itype = 1; itype <= ntypes; itype++)
if (mass_setflag[itype] == 0)
error->all(FLERR,"Not all per-type masses are set");
error->all(file,line,"Not all per-type masses are set");
}
/* ----------------------------------------------------------------------

8
src/atom.h
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@ -235,11 +235,11 @@ class Atom : protected Pointers {
void data_bodies(int, char *, class AtomVecBody *, tagint);
virtual void allocate_type_arrays();
void set_mass(const char *, int);
void set_mass(int, double);
void set_mass(int, char **);
void set_mass(const char *, int, const char *, int);
void set_mass(const char *, int, int, double);
void set_mass(const char *, int, int, char **);
void set_mass(double *);
void check_mass();
void check_mass(const char *, int);
int radius_consistency(int, double &);
int shape_consistency(int, double &, double &, double &);

2
src/input.cpp
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@ -1622,7 +1622,7 @@ void Input::mass()
if (narg != 2) error->all(FLERR,"Illegal mass command");
if (domain->box_exist == 0)
error->all(FLERR,"Mass command before simulation box is defined");
atom->set_mass(narg,arg);
atom->set_mass(FLERR,narg,arg);
}
/* ---------------------------------------------------------------------- */

6
src/molecule.cpp
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@ -210,7 +210,7 @@ void Molecule::compute_mass()
if (massflag) return;
massflag = 1;
if (!rmassflag) atom->check_mass();
if (!rmassflag) atom->check_mass(FLERR);
masstotal = 0.0;
for (int i = 0; i < natoms; i++) {
@ -234,7 +234,7 @@ void Molecule::compute_com()
if (!comflag) {
comflag = 1;
if (!rmassflag) atom->check_mass();
if (!rmassflag) atom->check_mass(FLERR);
double onemass;
com[0] = com[1] = com[2] = 0.0;
@ -299,7 +299,7 @@ void Molecule::compute_inertia()
if (!inertiaflag) {
inertiaflag = 1;
if (!rmassflag) atom->check_mass();
if (!rmassflag) atom->check_mass(FLERR);
double onemass,dx,dy,dz;
for (int i = 0; i < 6; i++) itensor[i] = 0.0;

2
src/read_data.cpp
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@ -1645,7 +1645,7 @@ void ReadData::mass()
for (int i = 0; i < ntypes; i++) {
next = strchr(buf,'\n');
*next = '\0';
atom->set_mass(buf,toffset);
atom->set_mass(FLERR,buf,toffset);
buf = next + 1;
}
delete [] original;

14
src/variable.cpp
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@ -3675,7 +3675,7 @@ int Variable::group_function(char *word, char *contents, Tree **tree,
else error->all(FLERR,"Invalid group function in variable formula");
} else if (strcmp(word,"xcm") == 0) {
atom->check_mass();
atom->check_mass(FLERR);
double xcm[3];
if (narg == 2) {
double masstotal = group->mass(igroup);
@ -3691,7 +3691,7 @@ int Variable::group_function(char *word, char *contents, Tree **tree,
else error->all(FLERR,"Invalid group function in variable formula");
} else if (strcmp(word,"vcm") == 0) {
atom->check_mass();
atom->check_mass(FLERR);
double vcm[3];
if (narg == 2) {
double masstotal = group->mass(igroup);
@ -3730,7 +3730,7 @@ int Variable::group_function(char *word, char *contents, Tree **tree,
else error->all(FLERR,"Invalid group function in variable formula");
} else if (strcmp(word,"gyration") == 0) {
atom->check_mass();
atom->check_mass(FLERR);
double xcm[3];
if (narg == 1) {
double masstotal = group->mass(igroup);
@ -3749,7 +3749,7 @@ int Variable::group_function(char *word, char *contents, Tree **tree,
else error->all(FLERR,"Invalid group function in variable formula");
} else if (strcmp(word,"angmom") == 0) {
atom->check_mass();
atom->check_mass(FLERR);
double xcm[3],lmom[3];
if (narg == 2) {
double masstotal = group->mass(igroup);
@ -3767,7 +3767,7 @@ int Variable::group_function(char *word, char *contents, Tree **tree,
else error->all(FLERR,"Invalid group function in variable formula");
} else if (strcmp(word,"torque") == 0) {
atom->check_mass();
atom->check_mass(FLERR);
double xcm[3],tq[3];
if (narg == 2) {
double masstotal = group->mass(igroup);
@ -3785,7 +3785,7 @@ int Variable::group_function(char *word, char *contents, Tree **tree,
else error->all(FLERR,"Invalid group function in variable formula");
} else if (strcmp(word,"inertia") == 0) {
atom->check_mass();
atom->check_mass(FLERR);
double xcm[3],inertia[3][3];
if (narg == 2) {
double masstotal = group->mass(igroup);
@ -3806,7 +3806,7 @@ int Variable::group_function(char *word, char *contents, Tree **tree,
else error->all(FLERR,"Invalid group function in variable formula");
} else if (strcmp(word,"omega") == 0) {
atom->check_mass();
atom->check_mass(FLERR);
double xcm[3],angmom[3],inertia[3][3],omega[3];
if (narg == 2) {
double masstotal = group->mass(igroup);

2
src/velocity.cpp
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@ -60,7 +60,7 @@ void Velocity::command(int narg, char **arg)
// atom masses must all be set
atom->check_mass();
atom->check_mass(FLERR);
// identify group