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Merge branch 'master' into improve-include-consistency

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This commit is contained in:
Axel Kohlmeyer
2019-07-10 14:18:42 -04:00
parent c5044d6484 a1a7754961
commit 2ca2d053fd
28 changed files with 45 additions and 42 deletions
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2
src/DIPOLE/atom_vec_dipole.cpp
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@ -779,7 +779,7 @@ void AtomVecDipole::data_atom(double *coord, imageint imagetmp, char **values)
int nlocal = atom->nlocal;
if (nlocal == nmax) grow(0);
tag[nlocal] = ATOTAGINT(values[0]);
tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
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");

2
src/KOKKOS/atom_vec_dpd_kokkos.cpp
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@ -1722,7 +1722,7 @@ void AtomVecDPDKokkos::data_atom(double *coord, tagint imagetmp,
int nlocal = atom->nlocal;
if (nlocal == nmax) grow(0);
h_tag[nlocal] = ATOTAGINT(values[0]);
h_tag[nlocal] = utils::tnumeric(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");

2
src/KOKKOS/atom_vec_hybrid_kokkos.cpp
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@ -974,7 +974,7 @@ void AtomVecHybridKokkos::data_atom(double *coord, imageint imagetmp, char **val
int nlocal = atom->nlocal;
if (nlocal == nmax) grow(0);
h_tag[nlocal] = ATOTAGINT(values[0]);
h_tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
h_type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
if (h_type[nlocal] <= 0 || h_type[nlocal] > atom->ntypes)
error->one(FLERR,"Invalid atom h_type in Atoms section of data file");

2
src/KOKKOS/atom_vec_sphere_kokkos.cpp
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@ -2547,7 +2547,7 @@ void AtomVecSphereKokkos::data_atom(double *coord, imageint imagetmp, char **val
int nlocal = atom->nlocal;
if (nlocal == nmax) grow(0);
tag[nlocal] = ATOTAGINT(values[0]);
tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
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");

3
src/MANYBODY/pair_bop.cpp
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@ -3735,6 +3735,9 @@ double PairBOP::sigmaBo(int itmp, int jtmp)
if(sigma_f[iij]==0.5&&sigma_k[iij]==0.0) {
sigB=dsigB1;
pp1=2.0*betaS_ij;
xtmp[0]=x[bt_j][0]-x[bt_i][0];
xtmp[1]=x[bt_j][1]-x[bt_i][1];
xtmp[2]=x[bt_j][2]-x[bt_i][2];
for(pp=0;pp<3;pp++) {
bt_sg[m].dSigB[pp]=dsigB2*bt_sg[m].dSigB1[pp];
}

6
src/MOLECULE/atom_vec_angle.cpp
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@ -791,8 +791,8 @@ void AtomVecAngle::data_atom(double *coord, imageint imagetmp, char **values)
int nlocal = atom->nlocal;
if (nlocal == nmax) grow(0);
tag[nlocal] = ATOTAGINT(values[0]);
molecule[nlocal] = ATOTAGINT(values[1]);
tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
molecule[nlocal] = utils::tnumeric(FLERR,values[1],true,lmp);
type[nlocal] = utils::inumeric(FLERR,values[2],true,lmp);
if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
error->one(FLERR,"Invalid atom type in Atoms section of data file");
@ -820,7 +820,7 @@ void AtomVecAngle::data_atom(double *coord, imageint imagetmp, char **values)
int AtomVecAngle::data_atom_hybrid(int nlocal, char **values)
{
molecule[nlocal] = ATOTAGINT(values[0]);
molecule[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
num_bond[nlocal] = 0;
num_angle[nlocal] = 0;

6
src/MOLECULE/atom_vec_bond.cpp
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@ -737,8 +737,8 @@ void AtomVecBond::data_atom(double *coord, imageint imagetmp, char **values)
int nlocal = atom->nlocal;
if (nlocal == nmax) grow(0);
tag[nlocal] = ATOTAGINT(values[0]);
molecule[nlocal] = ATOTAGINT(values[1]);
tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
molecule[nlocal] = utils::tnumeric(FLERR,values[1],true,lmp);
type[nlocal] = utils::inumeric(FLERR,values[2],true,lmp);
if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
error->one(FLERR,"Invalid atom type in Atoms section of data file");
@ -765,7 +765,7 @@ void AtomVecBond::data_atom(double *coord, imageint imagetmp, char **values)
int AtomVecBond::data_atom_hybrid(int nlocal, char **values)
{
molecule[nlocal] = ATOTAGINT(values[0]);
molecule[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
num_bond[nlocal] = 0;

6
src/MOLECULE/atom_vec_full.cpp
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@ -940,8 +940,8 @@ void AtomVecFull::data_atom(double *coord, imageint imagetmp, char **values)
int nlocal = atom->nlocal;
if (nlocal == nmax) grow(0);
tag[nlocal] = ATOTAGINT(values[0]);
molecule[nlocal] = ATOTAGINT(values[1]);
tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
molecule[nlocal] = utils::tnumeric(FLERR,values[1],true,lmp);
type[nlocal] = utils::inumeric(FLERR,values[2],true,lmp);
if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
error->one(FLERR,"Invalid atom type in Atoms section of data file");
@ -973,7 +973,7 @@ void AtomVecFull::data_atom(double *coord, imageint imagetmp, char **values)
int AtomVecFull::data_atom_hybrid(int nlocal, char **values)
{
molecule[nlocal] = ATOTAGINT(values[0]);
molecule[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
q[nlocal] = utils::numeric(FLERR,values[1],true,lmp);
num_bond[nlocal] = 0;

6
src/MOLECULE/atom_vec_molecular.cpp
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@ -924,8 +924,8 @@ void AtomVecMolecular::data_atom(double *coord, imageint imagetmp,
int nlocal = atom->nlocal;
if (nlocal == nmax) grow(0);
tag[nlocal] = ATOTAGINT(values[0]);
molecule[nlocal] = ATOTAGINT(values[1]);
tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
molecule[nlocal] = utils::tnumeric(FLERR,values[1],true,lmp);
type[nlocal] = utils::inumeric(FLERR,values[2],true,lmp);
if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
error->one(FLERR,"Invalid atom type in Atoms section of data file");
@ -955,7 +955,7 @@ void AtomVecMolecular::data_atom(double *coord, imageint imagetmp,
int AtomVecMolecular::data_atom_hybrid(int nlocal, char **values)
{
molecule[nlocal] = ATOTAGINT(values[0]);
molecule[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
num_bond[nlocal] = 0;
num_angle[nlocal] = 0;

6
src/MOLECULE/atom_vec_template.cpp
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@ -739,11 +739,11 @@ void AtomVecTemplate::data_atom(double *coord, imageint imagetmp, char **values)
int nlocal = atom->nlocal;
if (nlocal == nmax) grow(0);
tag[nlocal] = ATOTAGINT(values[0]);
tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
if (tag[nlocal] <= 0)
error->one(FLERR,"Invalid atom ID in Atoms section of data file");
molecule[nlocal] = ATOTAGINT(values[1]);
molecule[nlocal] = utils::tnumeric(FLERR,values[1],true,lmp);
molindex[nlocal] = utils::inumeric(FLERR,values[2],true,lmp) - 1;
molatom[nlocal] = utils::inumeric(FLERR,values[3],true,lmp) - 1;
@ -778,7 +778,7 @@ void AtomVecTemplate::data_atom(double *coord, imageint imagetmp, char **values)
int AtomVecTemplate::data_atom_hybrid(int nlocal, char **values)
{
molecule[nlocal] = ATOTAGINT(values[0]);
molecule[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
molindex[nlocal] = utils::inumeric(FLERR,values[1],true,lmp) - 1;
molatom[nlocal] = utils::inumeric(FLERR,values[2],true,lmp) - 1;
return 3;

2
src/PERI/atom_vec_peri.cpp
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@ -791,7 +791,7 @@ void AtomVecPeri::data_atom(double *coord, imageint imagetmp, char **values)
int nlocal = atom->nlocal;
if (nlocal == nmax) grow(0);
tag[nlocal] = ATOTAGINT(values[0]);
tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
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");

2
src/SPIN/atom_vec_spin.cpp
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@ -811,7 +811,7 @@ void AtomVecSpin::data_atom(double *coord, imageint imagetmp, char **values)
int nlocal = atom->nlocal;
if (nlocal == nmax) grow(0);
tag[nlocal] = ATOTAGINT(values[0]);
tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
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");

2
src/USER-AWPMD/atom_vec_wavepacket.cpp
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@ -914,7 +914,7 @@ void AtomVecWavepacket::data_atom(double *coord, imageint imagetmp,
if (nlocal == nmax) grow(0);
tag[nlocal] = ATOTAGINT(values[0]);
tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
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");

2
src/USER-DPD/atom_vec_dpd.cpp
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@ -813,7 +813,7 @@ void AtomVecDPD::data_atom(double *coord, tagint imagetmp, char **values)
int nlocal = atom->nlocal;
if (nlocal == nmax) grow(0);
tag[nlocal] = ATOTAGINT(values[0]);
tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
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");

2
src/USER-EFF/atom_vec_electron.cpp
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@ -796,7 +796,7 @@ void AtomVecElectron::data_atom(double *coord, imageint imagetmp, char **values)
if (nlocal == nmax) grow(0);
tag[nlocal] = ATOTAGINT(values[0]);
tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
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");

2
src/USER-MESO/atom_vec_edpd.cpp
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@ -758,7 +758,7 @@ void AtomVecEDPD::data_atom(double *coord, imageint imagetmp, char **values)
int nlocal = atom->nlocal;
if (nlocal == nmax) grow(0);
tag[nlocal] = ATOTAGINT(values[0]);
tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
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");

2
src/USER-MESO/atom_vec_mdpd.cpp
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@ -797,7 +797,7 @@ void AtomVecMDPD::data_atom(double *coord, imageint imagetmp, char **values) {
int nlocal = atom->nlocal;
if (nlocal == nmax) grow(0);
tag[nlocal] = ATOTAGINT(values[0]);
tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
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");

2
src/USER-MESO/atom_vec_tdpd.cpp
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@ -789,7 +789,7 @@ void AtomVecTDPD::data_atom(double *coord, imageint imagetmp, char **values)
int nlocal = atom->nlocal;
if (nlocal == nmax) grow(0);
tag[nlocal] = ATOTAGINT(values[0]);
tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
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");

4
src/USER-SMD/atom_vec_smd.cpp
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@ -1026,13 +1026,13 @@ void AtomVecSMD::data_atom(double *coord, imageint imagetmp, char **values) {
if (nlocal == nmax)
grow(0);
tag[nlocal] = ATOTAGINT(values[0]);
tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
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");
molecule[nlocal] = ATOTAGINT(values[2]);
molecule[nlocal] = utils::tnumeric(FLERR,values[2],true,lmp);
if (molecule[nlocal] <= 0)
error->one(FLERR, "Invalid molecule in Atoms section of data file");

2
src/USER-SPH/atom_vec_meso.cpp
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@ -842,7 +842,7 @@ void AtomVecMeso::data_atom(double *coord, imageint imagetmp, char **values) {
int nlocal = atom->nlocal;
if (nlocal == nmax) grow(0);
tag[nlocal] = ATOTAGINT(values[0]);
tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
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");

2
src/atom_vec_atomic.cpp
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@ -611,7 +611,7 @@ void AtomVecAtomic::data_atom(double *coord, imageint imagetmp, char **values)
int nlocal = atom->nlocal;
if (nlocal == nmax) grow(0);
tag[nlocal] = ATOTAGINT(values[0]);
tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
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");

2
src/atom_vec_body.cpp
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@ -1278,7 +1278,7 @@ void AtomVecBody::data_atom(double *coord, imageint imagetmp, char **values)
int nlocal = atom->nlocal;
if (nlocal == nmax) grow(0);
tag[nlocal] = ATOTAGINT(values[0]);
tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
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");

2
src/atom_vec_charge.cpp
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@ -662,7 +662,7 @@ void AtomVecCharge::data_atom(double *coord, imageint imagetmp, char **values)
int nlocal = atom->nlocal;
if (nlocal == nmax) grow(0);
tag[nlocal] = ATOTAGINT(values[0]);
tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
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");

2
src/atom_vec_ellipsoid.cpp
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@ -1140,7 +1140,7 @@ void AtomVecEllipsoid::data_atom(double *coord, imageint imagetmp,
int nlocal = atom->nlocal;
if (nlocal == nmax) grow(0);
tag[nlocal] = ATOTAGINT(values[0]);
tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
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");

2
src/atom_vec_hybrid.cpp
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@ -862,7 +862,7 @@ void AtomVecHybrid::data_atom(double *coord, imageint imagetmp, char **values)
int nlocal = atom->nlocal;
if (nlocal == nmax) grow(0);
tag[nlocal] = ATOTAGINT(values[0]);
tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
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");

6
src/atom_vec_line.cpp
View File

@ -1034,8 +1034,8 @@ void AtomVecLine::data_atom(double *coord, imageint imagetmp, char **values)
int nlocal = atom->nlocal;
if (nlocal == nmax) grow(0);
tag[nlocal] = ATOTAGINT(values[0]);
molecule[nlocal] = ATOTAGINT(values[1]);
tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
molecule[nlocal] = utils::tnumeric(FLERR,values[1],true,lmp);
type[nlocal] = utils::inumeric(FLERR,values[2],true,lmp);
if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
error->one(FLERR,"Invalid atom type in Atoms section of data file");
@ -1079,7 +1079,7 @@ void AtomVecLine::data_atom(double *coord, imageint imagetmp, char **values)
int AtomVecLine::data_atom_hybrid(int nlocal, char **values)
{
molecule[nlocal] = ATOTAGINT(values[0]);
molecule[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
line[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
if (line[nlocal] == 0) line[nlocal] = -1;

2
src/atom_vec_sphere.cpp
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@ -962,7 +962,7 @@ void AtomVecSphere::data_atom(double *coord, imageint imagetmp, char **values)
int nlocal = atom->nlocal;
if (nlocal == nmax) grow(0);
tag[nlocal] = ATOTAGINT(values[0]);
tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
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");

6
src/atom_vec_tri.cpp
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@ -1433,8 +1433,8 @@ void AtomVecTri::data_atom(double *coord, imageint imagetmp, char **values)
int nlocal = atom->nlocal;
if (nlocal == nmax) grow(0);
tag[nlocal] = ATOTAGINT(values[0]);
molecule[nlocal] = ATOTAGINT(values[1]);
tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
molecule[nlocal] = utils::tnumeric(FLERR,values[1],true,lmp);
type[nlocal] = utils::inumeric(FLERR,values[2],true,lmp);
if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
error->one(FLERR,"Invalid atom type in Atoms section of data file");
@ -1481,7 +1481,7 @@ void AtomVecTri::data_atom(double *coord, imageint imagetmp, char **values)
int AtomVecTri::data_atom_hybrid(int nlocal, char **values)
{
molecule[nlocal] = ATOTAGINT(values[0]);
molecule[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
tri[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
if (tri[nlocal] == 0) tri[nlocal] = -1;