From 2dbe3f80a2e886e4c28399bb726583a7dcf71533 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Thu, 27 Jun 2013 20:02:55 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10103 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/ASPHERE/pair_gayberne.cpp | 26 ++++----- src/ASPHERE/pair_line_lj.cpp | 8 +-- src/ASPHERE/pair_resquared.cpp | 20 +++---- src/ASPHERE/pair_tri_lj.cpp | 8 +-- src/BODY/compute_body_local.cpp | 2 +- src/BODY/pair_body.cpp | 8 +-- src/CLASS2/angle_class2.cpp | 22 +++---- src/CLASS2/bond_class2.cpp | 8 +-- src/CLASS2/dihedral_class2.cpp | 64 ++++++++++----------- src/CLASS2/improper_class2.cpp | 16 +++--- src/CLASS2/pair_lj_class2.cpp | 8 +-- src/CLASS2/pair_lj_class2_coul_cut.cpp | 12 ++-- src/CLASS2/pair_lj_class2_coul_long.cpp | 10 ++-- src/COLLOID/pair_colloid.cpp | 12 ++-- src/DIPOLE/pair_lj_cut_dipole_cut.cpp | 12 ++-- src/DIPOLE/pair_lj_long_dipole_long.cpp | 10 ++-- src/GPU/fix_gpu.cpp | 2 +- src/GRANULAR/pair_gran_hertz_history.cpp | 12 ++-- src/GRANULAR/pair_gran_hooke_history.cpp | 12 ++-- src/KSPACE/pair_born_coul_long.cpp | 16 +++--- src/KSPACE/pair_buck_coul_long.cpp | 12 ++-- src/KSPACE/pair_buck_long_coul_long.cpp | 12 ++-- src/KSPACE/pair_coul_long.cpp | 2 +- src/KSPACE/pair_lj_charmm_coul_long.cpp | 14 ++--- src/KSPACE/pair_lj_cut_coul_long.cpp | 10 ++-- src/KSPACE/pair_lj_cut_tip4p_long.cpp | 14 ++--- src/KSPACE/pair_lj_long_coul_long.cpp | 10 ++-- src/KSPACE/pair_lj_long_tip4p_long.cpp | 14 ++--- src/MANYBODY/fix_qeq_comb.cpp | 4 +- src/MANYBODY/pair_airebo.cpp | 6 +- src/MC/pair_dsmc.cpp | 16 +++--- src/MOLECULE/angle_charmm.cpp | 8 +-- src/MOLECULE/angle_cosine.cpp | 2 +- src/MOLECULE/angle_cosine_squared.cpp | 4 +- src/MOLECULE/angle_harmonic.cpp | 4 +- src/MOLECULE/angle_table.cpp | 2 +- src/MOLECULE/bond_fene.cpp | 8 +-- src/MOLECULE/bond_fene_expand.cpp | 10 ++-- src/MOLECULE/bond_harmonic.cpp | 4 +- src/MOLECULE/bond_morse.cpp | 6 +- src/MOLECULE/bond_nonlinear.cpp | 6 +- src/MOLECULE/bond_quartic.cpp | 10 ++-- src/MOLECULE/bond_table.cpp | 2 +- src/MOLECULE/dihedral_charmm.cpp | 8 +-- src/MOLECULE/dihedral_harmonic.cpp | 6 +- src/MOLECULE/dihedral_helix.cpp | 6 +- src/MOLECULE/dihedral_multi_harmonic.cpp | 10 ++-- src/MOLECULE/dihedral_opls.cpp | 8 +-- src/MOLECULE/improper_cvff.cpp | 6 +- src/MOLECULE/improper_harmonic.cpp | 4 +- src/MOLECULE/pair_hbond_dreiding_lj.cpp | 20 +++---- src/MOLECULE/pair_hbond_dreiding_morse.cpp | 14 ++--- src/MOLECULE/pair_lj_charmm_coul_charmm.cpp | 16 +++--- src/MOLECULE/pair_lj_cut_tip4p_cut.cpp | 20 +++---- src/PERI/pair_peri_pmb.cpp | 8 +-- src/REAX/pair_reax.cpp | 10 ++-- src/USER-AWPMD/pair_awpmd_cut.cpp | 10 ++-- src/USER-CG-CMM/angle_sdk.cpp | 8 +-- src/USER-CG-CMM/pair_cmm_common.cpp | 14 ++--- src/USER-CG-CMM/pair_lj_sdk.cpp | 8 +-- src/USER-CG-CMM/pair_lj_sdk_coul_long.cpp | 10 ++-- src/USER-EFF/pair_eff_cut.cpp | 22 +++---- src/USER-MISC/angle_cosine_shift.cpp | 4 +- src/USER-MISC/angle_cosine_shift_exp.cpp | 6 +- src/USER-MISC/angle_dipole.cpp | 4 +- src/USER-MISC/angle_fourier.cpp | 8 +-- src/USER-MISC/angle_fourier_simple.cpp | 6 +- src/USER-MISC/angle_quartic.cpp | 8 +-- src/USER-MISC/bond_harmonic_shift.cpp | 6 +- src/USER-MISC/bond_harmonic_shift_cut.cpp | 6 +- src/USER-MISC/dihedral_cosine_shift_exp.cpp | 6 +- src/USER-MISC/dihedral_fourier.cpp | 8 +-- src/USER-MISC/dihedral_nharmonic.cpp | 4 +- src/USER-MISC/dihedral_quadratic.cpp | 4 +- src/USER-MISC/dihedral_table.cpp | 2 +- src/USER-MISC/improper_cossq.cpp | 4 +- src/USER-MISC/improper_fourier.cpp | 10 ++-- src/USER-MISC/improper_ring.cpp | 4 +- src/USER-MISC/pair_coul_diel.cpp | 10 ++-- src/USER-MISC/pair_gauss_cut.cpp | 10 ++-- src/USER-MISC/pair_list.cpp | 18 +++--- src/USER-MISC/pair_lj_sf.cpp | 8 +-- src/USER-MISC/pair_lj_sf_dipole_sf.cpp | 12 ++-- src/USER-SPH/pair_sph_heatconduction.cpp | 4 +- src/USER-SPH/pair_sph_idealgas.cpp | 4 +- src/USER-SPH/pair_sph_lj.cpp | 4 +- src/USER-SPH/pair_sph_rhosum.cpp | 4 +- src/USER-SPH/pair_sph_taitwater.cpp | 8 +-- src/USER-SPH/pair_sph_taitwater_morris.cpp | 8 +-- src/atom.cpp | 4 +- src/balance.cpp | 6 +- src/fix_langevin.cpp | 2 +- src/fix_restrain.cpp | 18 +++--- src/force.cpp | 13 +++-- src/force.h | 4 +- src/lattice.cpp | 46 +++++++-------- src/pair_born.cpp | 12 ++-- src/pair_born_coul_wolf.cpp | 18 +++--- src/pair_buck.cpp | 10 ++-- src/pair_buck_coul_cut.cpp | 14 ++--- src/pair_coul_cut.cpp | 4 +- src/pair_coul_debye.cpp | 4 +- src/pair_coul_dsf.cpp | 4 +- src/pair_coul_wolf.cpp | 4 +- src/pair_dpd.cpp | 12 ++-- src/pair_dpd_tstat.cpp | 12 ++-- src/pair_lj96_cut.cpp | 2 +- src/pair_lj_cubic.cpp | 4 +- src/pair_lj_cut.cpp | 8 +-- src/pair_lj_cut_coul_cut.cpp | 12 ++-- src/pair_lj_cut_coul_debye.cpp | 6 +- src/pair_lj_cut_coul_dsf.cpp | 12 ++-- src/pair_lj_expand.cpp | 10 ++-- src/pair_lj_gromacs.cpp | 12 ++-- src/pair_lj_gromacs_coul_gromacs.cpp | 12 ++-- src/pair_lj_smooth.cpp | 12 ++-- src/pair_mie_cut.cpp | 12 ++-- src/pair_morse.cpp | 10 ++-- src/pair_soft.cpp | 6 +- src/pair_table.cpp | 4 +- src/pair_yukawa.cpp | 8 +-- 121 files changed, 588 insertions(+), 585 deletions(-) diff --git a/src/ASPHERE/pair_gayberne.cpp b/src/ASPHERE/pair_gayberne.cpp index 4aa0436109..4bc4cbc08c 100755 --- a/src/ASPHERE/pair_gayberne.cpp +++ b/src/ASPHERE/pair_gayberne.cpp @@ -256,10 +256,10 @@ void PairGayBerne::settings(int narg, char **arg) { if (narg != 4) error->all(FLERR,"Illegal pair_style command"); - gamma = force->numeric(arg[0]); - upsilon = force->numeric(arg[1])/2.0; - mu = force->numeric(arg[2]); - cut_global = force->numeric(arg[3]); + gamma = force->numeric(FLERR,arg[0]); + upsilon = force->numeric(FLERR,arg[1])/2.0; + mu = force->numeric(FLERR,arg[2]); + cut_global = force->numeric(FLERR,arg[3]); // reset cutoffs that have been explicitly set @@ -285,17 +285,17 @@ void PairGayBerne::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double epsilon_one = force->numeric(arg[2]); - double sigma_one = force->numeric(arg[3]); - double eia_one = force->numeric(arg[4]); - double eib_one = force->numeric(arg[5]); - double eic_one = force->numeric(arg[6]); - double eja_one = force->numeric(arg[7]); - double ejb_one = force->numeric(arg[8]); - double ejc_one = force->numeric(arg[9]); + double epsilon_one = force->numeric(FLERR,arg[2]); + double sigma_one = force->numeric(FLERR,arg[3]); + double eia_one = force->numeric(FLERR,arg[4]); + double eib_one = force->numeric(FLERR,arg[5]); + double eic_one = force->numeric(FLERR,arg[6]); + double eja_one = force->numeric(FLERR,arg[7]); + double ejb_one = force->numeric(FLERR,arg[8]); + double ejc_one = force->numeric(FLERR,arg[9]); double cut_one = cut_global; - if (narg == 11) cut_one = force->numeric(arg[10]); + if (narg == 11) cut_one = force->numeric(FLERR,arg[10]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/ASPHERE/pair_line_lj.cpp b/src/ASPHERE/pair_line_lj.cpp index 37f68d8c7f..27d63e5ddb 100644 --- a/src/ASPHERE/pair_line_lj.cpp +++ b/src/ASPHERE/pair_line_lj.cpp @@ -335,7 +335,7 @@ void PairLineLJ::settings(int narg, char **arg) { if (narg != 1) error->all(FLERR,"Illegal pair_style command"); - cut_global = force->numeric(arg[0]); + cut_global = force->numeric(FLERR,arg[0]); // reset cutoffs that have been explicitly set @@ -361,11 +361,11 @@ void PairLineLJ::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double epsilon_one = force->numeric(arg[2]); - double sigma_one = force->numeric(arg[3]); + double epsilon_one = force->numeric(FLERR,arg[2]); + double sigma_one = force->numeric(FLERR,arg[3]); double cut_one = cut_global; - if (narg == 5) cut_one = force->numeric(arg[4]); + if (narg == 5) cut_one = force->numeric(FLERR,arg[4]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/ASPHERE/pair_resquared.cpp b/src/ASPHERE/pair_resquared.cpp index 22881d35e5..2eb0a52820 100755 --- a/src/ASPHERE/pair_resquared.cpp +++ b/src/ASPHERE/pair_resquared.cpp @@ -246,7 +246,7 @@ void PairRESquared::settings(int narg, char **arg) { if (narg != 1) error->all(FLERR,"Illegal pair_style command"); - cut_global = force->numeric(arg[0]); + cut_global = force->numeric(FLERR,arg[0]); // reset cutoffs that have been explicitly set @@ -272,17 +272,17 @@ void PairRESquared::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double epsilon_one = force->numeric(arg[2]); - double sigma_one = force->numeric(arg[3]); - double eia_one = force->numeric(arg[4]); - double eib_one = force->numeric(arg[5]); - double eic_one = force->numeric(arg[6]); - double eja_one = force->numeric(arg[7]); - double ejb_one = force->numeric(arg[8]); - double ejc_one = force->numeric(arg[9]); + double epsilon_one = force->numeric(FLERR,arg[2]); + double sigma_one = force->numeric(FLERR,arg[3]); + double eia_one = force->numeric(FLERR,arg[4]); + double eib_one = force->numeric(FLERR,arg[5]); + double eic_one = force->numeric(FLERR,arg[6]); + double eja_one = force->numeric(FLERR,arg[7]); + double ejb_one = force->numeric(FLERR,arg[8]); + double ejc_one = force->numeric(FLERR,arg[9]); double cut_one = cut_global; - if (narg == 11) cut_one = force->numeric(arg[10]); + if (narg == 11) cut_one = force->numeric(FLERR,arg[10]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/ASPHERE/pair_tri_lj.cpp b/src/ASPHERE/pair_tri_lj.cpp index 55ef3c9c8b..9d7c3fef6f 100644 --- a/src/ASPHERE/pair_tri_lj.cpp +++ b/src/ASPHERE/pair_tri_lj.cpp @@ -419,7 +419,7 @@ void PairTriLJ::settings(int narg, char **arg) { if (narg != 1) error->all(FLERR,"Illegal pair_style command"); - cut_global = force->numeric(arg[0]); + cut_global = force->numeric(FLERR,arg[0]); // reset cutoffs that have been explicitly set @@ -445,11 +445,11 @@ void PairTriLJ::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double epsilon_one = force->numeric(arg[2]); - double sigma_one = force->numeric(arg[3]); + double epsilon_one = force->numeric(FLERR,arg[2]); + double sigma_one = force->numeric(FLERR,arg[3]); double cut_one = cut_global; - if (narg == 5) cut_one = force->numeric(arg[4]); + if (narg == 5) cut_one = force->numeric(FLERR,arg[4]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/BODY/compute_body_local.cpp b/src/BODY/compute_body_local.cpp index fef644a5ec..732b801d0f 100644 --- a/src/BODY/compute_body_local.cpp +++ b/src/BODY/compute_body_local.cpp @@ -50,7 +50,7 @@ ComputeBodyLocal::ComputeBodyLocal(LAMMPS *lmp, int narg, char **arg) : if (strcmp(arg[iarg],"type") == 0) which[nvalues++] = TYPE; else { which[nvalues] = INDEX; - index[nvalues] = force->inumeric(arg[iarg]) - 1; + index[nvalues] = force->inumeric(FLERR,arg[iarg]) - 1; nvalues++; } } diff --git a/src/BODY/pair_body.cpp b/src/BODY/pair_body.cpp index 5f9b4faeaa..494bc49243 100644 --- a/src/BODY/pair_body.cpp +++ b/src/BODY/pair_body.cpp @@ -365,7 +365,7 @@ void PairBody::settings(int narg, char **arg) { if (narg != 1) error->all(FLERR,"Illegal pair_style command"); - cut_global = force->numeric(arg[0]); + cut_global = force->numeric(FLERR,arg[0]); // reset cutoffs that have been explicitly set @@ -391,11 +391,11 @@ void PairBody::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double epsilon_one = force->numeric(arg[2]); - double sigma_one = force->numeric(arg[3]); + double epsilon_one = force->numeric(FLERR,arg[2]); + double sigma_one = force->numeric(FLERR,arg[3]); double cut_one = cut_global; - if (narg == 5) cut_one = force->numeric(arg[4]); + if (narg == 5) cut_one = force->numeric(FLERR,arg[4]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/CLASS2/angle_class2.cpp b/src/CLASS2/angle_class2.cpp index 7aabc352b6..2eabc20b38 100644 --- a/src/CLASS2/angle_class2.cpp +++ b/src/CLASS2/angle_class2.cpp @@ -278,9 +278,9 @@ void AngleClass2::coeff(int narg, char **arg) if (strcmp(arg[1],"bb") == 0) { if (narg != 5) error->all(FLERR,"Incorrect args for angle coefficients"); - double bb_k_one = force->numeric(arg[2]); - double bb_r1_one = force->numeric(arg[3]); - double bb_r2_one = force->numeric(arg[4]); + double bb_k_one = force->numeric(FLERR,arg[2]); + double bb_r1_one = force->numeric(FLERR,arg[3]); + double bb_r2_one = force->numeric(FLERR,arg[4]); for (int i = ilo; i <= ihi; i++) { bb_k[i] = bb_k_one; @@ -293,10 +293,10 @@ void AngleClass2::coeff(int narg, char **arg) } else if (strcmp(arg[1],"ba") == 0) { if (narg != 6) error->all(FLERR,"Incorrect args for angle coefficients"); - double ba_k1_one = force->numeric(arg[2]); - double ba_k2_one = force->numeric(arg[3]); - double ba_r1_one = force->numeric(arg[4]); - double ba_r2_one = force->numeric(arg[5]); + double ba_k1_one = force->numeric(FLERR,arg[2]); + double ba_k2_one = force->numeric(FLERR,arg[3]); + double ba_r1_one = force->numeric(FLERR,arg[4]); + double ba_r2_one = force->numeric(FLERR,arg[5]); for (int i = ilo; i <= ihi; i++) { ba_k1[i] = ba_k1_one; @@ -310,10 +310,10 @@ void AngleClass2::coeff(int narg, char **arg) } else { if (narg != 5) error->all(FLERR,"Incorrect args for angle coefficients"); - double theta0_one = force->numeric(arg[1]); - double k2_one = force->numeric(arg[2]); - double k3_one = force->numeric(arg[3]); - double k4_one = force->numeric(arg[4]); + double theta0_one = force->numeric(FLERR,arg[1]); + double k2_one = force->numeric(FLERR,arg[2]); + double k3_one = force->numeric(FLERR,arg[3]); + double k4_one = force->numeric(FLERR,arg[4]); // convert theta0 from degrees to radians diff --git a/src/CLASS2/bond_class2.cpp b/src/CLASS2/bond_class2.cpp index c0f75dfdf6..19b4916210 100644 --- a/src/CLASS2/bond_class2.cpp +++ b/src/CLASS2/bond_class2.cpp @@ -134,10 +134,10 @@ void BondClass2::coeff(int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->nbondtypes,ilo,ihi); - double r0_one = force->numeric(arg[1]); - double k2_one = force->numeric(arg[2]); - double k3_one = force->numeric(arg[3]); - double k4_one = force->numeric(arg[4]); + double r0_one = force->numeric(FLERR,arg[1]); + double k2_one = force->numeric(FLERR,arg[2]); + double k3_one = force->numeric(FLERR,arg[3]); + double k4_one = force->numeric(FLERR,arg[4]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/CLASS2/dihedral_class2.cpp b/src/CLASS2/dihedral_class2.cpp index 69200072de..dd273aa777 100644 --- a/src/CLASS2/dihedral_class2.cpp +++ b/src/CLASS2/dihedral_class2.cpp @@ -644,10 +644,10 @@ void DihedralClass2::coeff(int narg, char **arg) if (strcmp(arg[1],"mbt") == 0) { if (narg != 6) error->all(FLERR,"Incorrect args for dihedral coefficients"); - double f1_one = force->numeric(arg[2]); - double f2_one = force->numeric(arg[3]); - double f3_one = force->numeric(arg[4]); - double r0_one = force->numeric(arg[5]); + double f1_one = force->numeric(FLERR,arg[2]); + double f2_one = force->numeric(FLERR,arg[3]); + double f3_one = force->numeric(FLERR,arg[4]); + double r0_one = force->numeric(FLERR,arg[5]); for (int i = ilo; i <= ihi; i++) { mbt_f1[i] = f1_one; @@ -661,14 +661,14 @@ void DihedralClass2::coeff(int narg, char **arg) } else if (strcmp(arg[1],"ebt") == 0) { if (narg != 10) error->all(FLERR,"Incorrect args for dihedral coefficients"); - double f1_1_one = force->numeric(arg[2]); - double f2_1_one = force->numeric(arg[3]); - double f3_1_one = force->numeric(arg[4]); - double f1_2_one = force->numeric(arg[5]); - double f2_2_one = force->numeric(arg[6]); - double f3_2_one = force->numeric(arg[7]); - double r0_1_one = force->numeric(arg[8]); - double r0_2_one = force->numeric(arg[9]); + double f1_1_one = force->numeric(FLERR,arg[2]); + double f2_1_one = force->numeric(FLERR,arg[3]); + double f3_1_one = force->numeric(FLERR,arg[4]); + double f1_2_one = force->numeric(FLERR,arg[5]); + double f2_2_one = force->numeric(FLERR,arg[6]); + double f3_2_one = force->numeric(FLERR,arg[7]); + double r0_1_one = force->numeric(FLERR,arg[8]); + double r0_2_one = force->numeric(FLERR,arg[9]); for (int i = ilo; i <= ihi; i++) { ebt_f1_1[i] = f1_1_one; @@ -686,14 +686,14 @@ void DihedralClass2::coeff(int narg, char **arg) } else if (strcmp(arg[1],"at") == 0) { if (narg != 10) error->all(FLERR,"Incorrect args for dihedral coefficients"); - double f1_1_one = force->numeric(arg[2]); - double f2_1_one = force->numeric(arg[3]); - double f3_1_one = force->numeric(arg[4]); - double f1_2_one = force->numeric(arg[5]); - double f2_2_one = force->numeric(arg[6]); - double f3_2_one = force->numeric(arg[7]); - double theta0_1_one = force->numeric(arg[8]); - double theta0_2_one = force->numeric(arg[9]); + double f1_1_one = force->numeric(FLERR,arg[2]); + double f2_1_one = force->numeric(FLERR,arg[3]); + double f3_1_one = force->numeric(FLERR,arg[4]); + double f1_2_one = force->numeric(FLERR,arg[5]); + double f2_2_one = force->numeric(FLERR,arg[6]); + double f3_2_one = force->numeric(FLERR,arg[7]); + double theta0_1_one = force->numeric(FLERR,arg[8]); + double theta0_2_one = force->numeric(FLERR,arg[9]); // convert theta0's from degrees to radians @@ -713,9 +713,9 @@ void DihedralClass2::coeff(int narg, char **arg) } else if (strcmp(arg[1],"aat") == 0) { if (narg != 5) error->all(FLERR,"Incorrect args for dihedral coefficients"); - double k_one = force->numeric(arg[2]); - double theta0_1_one = force->numeric(arg[3]); - double theta0_2_one = force->numeric(arg[4]); + double k_one = force->numeric(FLERR,arg[2]); + double theta0_1_one = force->numeric(FLERR,arg[3]); + double theta0_2_one = force->numeric(FLERR,arg[4]); // convert theta0's from degrees to radians @@ -730,9 +730,9 @@ void DihedralClass2::coeff(int narg, char **arg) } else if (strcmp(arg[1],"bb13") == 0) { if (narg != 5) error->all(FLERR,"Incorrect args for dihedral coefficients"); - double k_one = force->numeric(arg[2]); - double r10_one = force->numeric(arg[3]); - double r30_one = force->numeric(arg[4]); + double k_one = force->numeric(FLERR,arg[2]); + double r10_one = force->numeric(FLERR,arg[3]); + double r30_one = force->numeric(FLERR,arg[4]); for (int i = ilo; i <= ihi; i++) { bb13t_k[i] = k_one; @@ -745,12 +745,12 @@ void DihedralClass2::coeff(int narg, char **arg) } else { if (narg != 7) error->all(FLERR,"Incorrect args for dihedral coefficients"); - double k1_one = force->numeric(arg[1]); - double phi1_one = force->numeric(arg[2]); - double k2_one = force->numeric(arg[3]); - double phi2_one = force->numeric(arg[4]); - double k3_one = force->numeric(arg[5]); - double phi3_one = force->numeric(arg[6]); + double k1_one = force->numeric(FLERR,arg[1]); + double phi1_one = force->numeric(FLERR,arg[2]); + double k2_one = force->numeric(FLERR,arg[3]); + double phi2_one = force->numeric(FLERR,arg[4]); + double k3_one = force->numeric(FLERR,arg[5]); + double phi3_one = force->numeric(FLERR,arg[6]); // convert phi's from degrees to radians diff --git a/src/CLASS2/improper_class2.cpp b/src/CLASS2/improper_class2.cpp index 4d06ba9333..6b6d503d44 100644 --- a/src/CLASS2/improper_class2.cpp +++ b/src/CLASS2/improper_class2.cpp @@ -532,12 +532,12 @@ void ImproperClass2::coeff(int narg, char **arg) if (strcmp(arg[1],"aa") == 0) { if (narg != 8) error->all(FLERR,"Incorrect args for improper coefficients"); - double k1_one = force->numeric(arg[2]); - double k2_one = force->numeric(arg[3]); - double k3_one = force->numeric(arg[4]); - double theta0_1_one = force->numeric(arg[5]); - double theta0_2_one = force->numeric(arg[6]); - double theta0_3_one = force->numeric(arg[7]); + double k1_one = force->numeric(FLERR,arg[2]); + double k2_one = force->numeric(FLERR,arg[3]); + double k3_one = force->numeric(FLERR,arg[4]); + double theta0_1_one = force->numeric(FLERR,arg[5]); + double theta0_2_one = force->numeric(FLERR,arg[6]); + double theta0_3_one = force->numeric(FLERR,arg[7]); // convert theta0's from degrees to radians @@ -555,8 +555,8 @@ void ImproperClass2::coeff(int narg, char **arg) } else { if (narg != 3) error->all(FLERR,"Incorrect args for improper coefficients"); - double k0_one = force->numeric(arg[1]); - double chi0_one = force->numeric(arg[2]); + double k0_one = force->numeric(FLERR,arg[1]); + double chi0_one = force->numeric(FLERR,arg[2]); // convert chi0 from degrees to radians diff --git a/src/CLASS2/pair_lj_class2.cpp b/src/CLASS2/pair_lj_class2.cpp index 7006450b28..da7dbb7941 100644 --- a/src/CLASS2/pair_lj_class2.cpp +++ b/src/CLASS2/pair_lj_class2.cpp @@ -162,7 +162,7 @@ void PairLJClass2::settings(int narg, char **arg) { if (narg != 1) error->all(FLERR,"Illegal pair_style command"); - cut_global = force->numeric(arg[0]); + cut_global = force->numeric(FLERR,arg[0]); // reset cutoffs that have been explicitly set @@ -187,11 +187,11 @@ void PairLJClass2::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double epsilon_one = force->numeric(arg[2]); - double sigma_one = force->numeric(arg[3]); + double epsilon_one = force->numeric(FLERR,arg[2]); + double sigma_one = force->numeric(FLERR,arg[3]); double cut_one = cut_global; - if (narg == 5) cut_one = force->numeric(arg[4]); + if (narg == 5) cut_one = force->numeric(FLERR,arg[4]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/CLASS2/pair_lj_class2_coul_cut.cpp b/src/CLASS2/pair_lj_class2_coul_cut.cpp index 1b193bccae..76b7188758 100644 --- a/src/CLASS2/pair_lj_class2_coul_cut.cpp +++ b/src/CLASS2/pair_lj_class2_coul_cut.cpp @@ -188,9 +188,9 @@ void PairLJClass2CoulCut::settings(int narg, char **arg) { if (narg < 1 || narg > 2) error->all(FLERR,"Illegal pair_style command"); - cut_lj_global = force->numeric(arg[0]); + cut_lj_global = force->numeric(FLERR,arg[0]); if (narg == 1) cut_coul_global = cut_lj_global; - else cut_coul_global = force->numeric(arg[1]); + else cut_coul_global = force->numeric(FLERR,arg[1]); // reset cutoffs that have been explicitly set @@ -218,13 +218,13 @@ void PairLJClass2CoulCut::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double epsilon_one = force->numeric(arg[2]); - double sigma_one = force->numeric(arg[3]); + double epsilon_one = force->numeric(FLERR,arg[2]); + double sigma_one = force->numeric(FLERR,arg[3]); double cut_lj_one = cut_lj_global; double cut_coul_one = cut_coul_global; - if (narg >= 5) cut_coul_one = cut_lj_one = force->numeric(arg[4]); - if (narg == 6) cut_coul_one = force->numeric(arg[5]); + if (narg >= 5) cut_coul_one = cut_lj_one = force->numeric(FLERR,arg[4]); + if (narg == 6) cut_coul_one = force->numeric(FLERR,arg[5]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/CLASS2/pair_lj_class2_coul_long.cpp b/src/CLASS2/pair_lj_class2_coul_long.cpp index ba24fe1864..914a7d2c74 100644 --- a/src/CLASS2/pair_lj_class2_coul_long.cpp +++ b/src/CLASS2/pair_lj_class2_coul_long.cpp @@ -228,9 +228,9 @@ void PairLJClass2CoulLong::settings(int narg, char **arg) { if (narg < 1 || narg > 2) error->all(FLERR,"Illegal pair_style command"); - cut_lj_global = force->numeric(arg[0]); + cut_lj_global = force->numeric(FLERR,arg[0]); if (narg == 1) cut_coul = cut_lj_global; - else cut_coul = force->numeric(arg[1]); + else cut_coul = force->numeric(FLERR,arg[1]); // reset cutoffs that have been explicitly set @@ -256,11 +256,11 @@ void PairLJClass2CoulLong::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double epsilon_one = force->numeric(arg[2]); - double sigma_one = force->numeric(arg[3]); + double epsilon_one = force->numeric(FLERR,arg[2]); + double sigma_one = force->numeric(FLERR,arg[3]); double cut_lj_one = cut_lj_global; - if (narg == 5) cut_lj_one = force->numeric(arg[4]); + if (narg == 5) cut_lj_one = force->numeric(FLERR,arg[4]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/COLLOID/pair_colloid.cpp b/src/COLLOID/pair_colloid.cpp index 5ec424d581..76bd5a5dfd 100644 --- a/src/COLLOID/pair_colloid.cpp +++ b/src/COLLOID/pair_colloid.cpp @@ -244,7 +244,7 @@ void PairColloid::settings(int narg, char **arg) { if (narg != 1) error->all(FLERR,"Illegal pair_style command"); - cut_global = force->numeric(arg[0]); + cut_global = force->numeric(FLERR,arg[0]); // reset cutoffs that have been explicitly set @@ -270,13 +270,13 @@ void PairColloid::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double a12_one = force->numeric(arg[2]); - double sigma_one = force->numeric(arg[3]); - double d1_one = force->numeric(arg[4]); - double d2_one = force->numeric(arg[5]); + double a12_one = force->numeric(FLERR,arg[2]); + double sigma_one = force->numeric(FLERR,arg[3]); + double d1_one = force->numeric(FLERR,arg[4]); + double d2_one = force->numeric(FLERR,arg[5]); double cut_one = cut_global; - if (narg == 7) cut_one = force->numeric(arg[6]); + if (narg == 7) cut_one = force->numeric(FLERR,arg[6]); if (d1_one < 0.0 || d2_one < 0.0) error->all(FLERR,"Invalid d1 or d2 value for pair colloid coeff"); diff --git a/src/DIPOLE/pair_lj_cut_dipole_cut.cpp b/src/DIPOLE/pair_lj_cut_dipole_cut.cpp index 3ea3a0d353..b0c247b667 100755 --- a/src/DIPOLE/pair_lj_cut_dipole_cut.cpp +++ b/src/DIPOLE/pair_lj_cut_dipole_cut.cpp @@ -298,9 +298,9 @@ void PairLJCutDipoleCut::settings(int narg, char **arg) if (strcmp(update->unit_style,"electron") == 0) error->all(FLERR,"Cannot (yet) use 'electron' units with dipoles"); - cut_lj_global = force->numeric(arg[0]); + cut_lj_global = force->numeric(FLERR,arg[0]); if (narg == 1) cut_coul_global = cut_lj_global; - else cut_coul_global = force->numeric(arg[1]); + else cut_coul_global = force->numeric(FLERR,arg[1]); // reset cutoffs that have been explicitly set @@ -329,13 +329,13 @@ void PairLJCutDipoleCut::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double epsilon_one = force->numeric(arg[2]); - double sigma_one = force->numeric(arg[3]); + double epsilon_one = force->numeric(FLERR,arg[2]); + double sigma_one = force->numeric(FLERR,arg[3]); double cut_lj_one = cut_lj_global; double cut_coul_one = cut_coul_global; - if (narg >= 5) cut_coul_one = cut_lj_one = force->numeric(arg[4]); - if (narg == 6) cut_coul_one = force->numeric(arg[5]); + if (narg >= 5) cut_coul_one = cut_lj_one = force->numeric(FLERR,arg[4]); + if (narg == 6) cut_coul_one = force->numeric(FLERR,arg[5]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/DIPOLE/pair_lj_long_dipole_long.cpp b/src/DIPOLE/pair_lj_long_dipole_long.cpp index b06cc5e33d..cbac0f2767 100755 --- a/src/DIPOLE/pair_lj_long_dipole_long.cpp +++ b/src/DIPOLE/pair_lj_long_dipole_long.cpp @@ -98,10 +98,10 @@ void PairLJLongDipoleLong::settings(int narg, char **arg) error->all(FLERR,PAIR_MISSING); if (!((ewald_order^ewald_off)&(1<<3))) error->all(FLERR,PAIR_COUL_CUT); - cut_lj_global = force->numeric(*(arg++)); + cut_lj_global = force->numeric(FLERR,*(arg++)); if (narg == 4 && (ewald_order==74)) error->all(FLERR,PAIR_CUTOFF); - if (narg == 4) cut_coul = force->numeric(*(arg++)); + if (narg == 4) cut_coul = force->numeric(FLERR,*(arg++)); else cut_coul = cut_lj_global; if (allocated) { // reset explicit cuts @@ -201,11 +201,11 @@ void PairLJLongDipoleLong::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double epsilon_one = force->numeric(arg[2]); - double sigma_one = force->numeric(arg[3]); + double epsilon_one = force->numeric(FLERR,arg[2]); + double sigma_one = force->numeric(FLERR,arg[3]); double cut_lj_one = cut_lj_global; - if (narg == 5) cut_lj_one = force->numeric(arg[4]); + if (narg == 5) cut_lj_one = force->numeric(FLERR,arg[4]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/GPU/fix_gpu.cpp b/src/GPU/fix_gpu.cpp index 17f33a0b37..9707531d16 100644 --- a/src/GPU/fix_gpu.cpp +++ b/src/GPU/fix_gpu.cpp @@ -71,7 +71,7 @@ FixGPU::FixGPU(LAMMPS *lmp, int narg, char **arg) : first_gpu = atoi(arg[4]); last_gpu = atoi(arg[5]); - _particle_split = force->numeric(arg[6]); + _particle_split = force->numeric(FLERR,arg[6]); if (_particle_split==0 || _particle_split>1) error->all(FLERR,"Illegal fix GPU command"); diff --git a/src/GRANULAR/pair_gran_hertz_history.cpp b/src/GRANULAR/pair_gran_hertz_history.cpp index 719bbae98c..66f00be97f 100644 --- a/src/GRANULAR/pair_gran_hertz_history.cpp +++ b/src/GRANULAR/pair_gran_hertz_history.cpp @@ -274,16 +274,16 @@ void PairGranHertzHistory::settings(int narg, char **arg) { if (narg != 6) error->all(FLERR,"Illegal pair_style command"); - kn = force->numeric(arg[0]); + kn = force->numeric(FLERR,arg[0]); if (strcmp(arg[1],"NULL") == 0) kt = kn * 2.0/7.0; - else kt = force->numeric(arg[1]); + else kt = force->numeric(FLERR,arg[1]); - gamman = force->numeric(arg[2]); + gamman = force->numeric(FLERR,arg[2]); if (strcmp(arg[3],"NULL") == 0) gammat = 0.5 * gamman; - else gammat = force->numeric(arg[3]); + else gammat = force->numeric(FLERR,arg[3]); - xmu = force->numeric(arg[4]); - dampflag = force->inumeric(arg[5]); + xmu = force->numeric(FLERR,arg[4]); + dampflag = force->inumeric(FLERR,arg[5]); if (dampflag == 0) gammat = 0.0; if (kn < 0.0 || kt < 0.0 || gamman < 0.0 || gammat < 0.0 || diff --git a/src/GRANULAR/pair_gran_hooke_history.cpp b/src/GRANULAR/pair_gran_hooke_history.cpp index b68a2049e4..115d19f602 100644 --- a/src/GRANULAR/pair_gran_hooke_history.cpp +++ b/src/GRANULAR/pair_gran_hooke_history.cpp @@ -333,16 +333,16 @@ void PairGranHookeHistory::settings(int narg, char **arg) { if (narg != 6) error->all(FLERR,"Illegal pair_style command"); - kn = force->numeric(arg[0]); + kn = force->numeric(FLERR,arg[0]); if (strcmp(arg[1],"NULL") == 0) kt = kn * 2.0/7.0; - else kt = force->numeric(arg[1]); + else kt = force->numeric(FLERR,arg[1]); - gamman = force->numeric(arg[2]); + gamman = force->numeric(FLERR,arg[2]); if (strcmp(arg[3],"NULL") == 0) gammat = 0.5 * gamman; - else gammat = force->numeric(arg[3]); + else gammat = force->numeric(FLERR,arg[3]); - xmu = force->numeric(arg[4]); - dampflag = force->inumeric(arg[5]); + xmu = force->numeric(FLERR,arg[4]); + dampflag = force->inumeric(FLERR,arg[5]); if (dampflag == 0) gammat = 0.0; if (kn < 0.0 || kt < 0.0 || gamman < 0.0 || gammat < 0.0 || diff --git a/src/KSPACE/pair_born_coul_long.cpp b/src/KSPACE/pair_born_coul_long.cpp index 01db5ab53d..00df5ff6e9 100644 --- a/src/KSPACE/pair_born_coul_long.cpp +++ b/src/KSPACE/pair_born_coul_long.cpp @@ -240,9 +240,9 @@ void PairBornCoulLong::settings(int narg, char **arg) { if (narg < 1 || narg > 2) error->all(FLERR,"Illegal pair_style command"); - cut_lj_global = force->numeric(arg[0]); + cut_lj_global = force->numeric(FLERR,arg[0]); if (narg == 1) cut_coul = cut_lj_global; - else cut_coul = force->numeric(arg[1]); + else cut_coul = force->numeric(FLERR,arg[1]); // reset cutoffs that have been explicitly set @@ -267,15 +267,15 @@ void PairBornCoulLong::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double a_one = force->numeric(arg[2]); - double rho_one = force->numeric(arg[3]); - double sigma_one = force->numeric(arg[4]); + double a_one = force->numeric(FLERR,arg[2]); + double rho_one = force->numeric(FLERR,arg[3]); + double sigma_one = force->numeric(FLERR,arg[4]); if (rho_one <= 0) error->all(FLERR,"Incorrect args for pair coefficients"); - double c_one = force->numeric(arg[5]); - double d_one = force->numeric(arg[6]); + double c_one = force->numeric(FLERR,arg[5]); + double d_one = force->numeric(FLERR,arg[6]); double cut_lj_one = cut_lj_global; - if (narg == 8) cut_lj_one = force->numeric(arg[7]); + if (narg == 8) cut_lj_one = force->numeric(FLERR,arg[7]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/KSPACE/pair_buck_coul_long.cpp b/src/KSPACE/pair_buck_coul_long.cpp index 4ee47cabae..21721a3494 100644 --- a/src/KSPACE/pair_buck_coul_long.cpp +++ b/src/KSPACE/pair_buck_coul_long.cpp @@ -228,9 +228,9 @@ void PairBuckCoulLong::settings(int narg, char **arg) { if (narg < 1 || narg > 2) error->all(FLERR,"Illegal pair_style command"); - cut_lj_global = force->numeric(arg[0]); + cut_lj_global = force->numeric(FLERR,arg[0]); if (narg == 1) cut_coul = cut_lj_global; - else cut_coul = force->numeric(arg[1]); + else cut_coul = force->numeric(FLERR,arg[1]); // reset cutoffs that have been explicitly set @@ -256,13 +256,13 @@ void PairBuckCoulLong::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double a_one = force->numeric(arg[2]); - double rho_one = force->numeric(arg[3]); + double a_one = force->numeric(FLERR,arg[2]); + double rho_one = force->numeric(FLERR,arg[3]); if (rho_one <= 0) error->all(FLERR,"Incorrect args for pair coefficients"); - double c_one = force->numeric(arg[4]); + double c_one = force->numeric(FLERR,arg[4]); double cut_lj_one = cut_lj_global; - if (narg == 6) cut_lj_one = force->numeric(arg[5]); + if (narg == 6) cut_lj_one = force->numeric(FLERR,arg[5]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/KSPACE/pair_buck_long_coul_long.cpp b/src/KSPACE/pair_buck_long_coul_long.cpp index a40970fff5..3e185bf2e3 100644 --- a/src/KSPACE/pair_buck_long_coul_long.cpp +++ b/src/KSPACE/pair_buck_long_coul_long.cpp @@ -94,10 +94,10 @@ void PairBuckLongCoulLong::settings(int narg, char **arg) error->all(FLERR,"LJ6 off not supported in pair_style buck/long/coul/long"); if (!((ewald_order^ewald_off) & (1<<1))) error->all(FLERR,"Coulomb cut not supported in pair_style buck/long/coul/coul"); - cut_buck_global = force->numeric(*(arg++)); + cut_buck_global = force->numeric(FLERR,*(arg++)); if (narg == 4 && ((ewald_order & 0x42) == 0x42)) error->all(FLERR,"Only one cutoff allowed when requesting all long"); - if (narg == 4) cut_coul = force->numeric(*arg); + if (narg == 4) cut_coul = force->numeric(FLERR,*arg); else cut_coul = cut_buck_global; if (allocated) { @@ -199,12 +199,12 @@ void PairBuckLongCoulLong::coeff(int narg, char **arg) force->bounds(*(arg++),atom->ntypes,ilo,ihi); force->bounds(*(arg++),atom->ntypes,jlo,jhi); - double buck_a_one = force->numeric(*(arg++)); - double buck_rho_one = force->numeric(*(arg++)); - double buck_c_one = force->numeric(*(arg++)); + double buck_a_one = force->numeric(FLERR,*(arg++)); + double buck_rho_one = force->numeric(FLERR,*(arg++)); + double buck_c_one = force->numeric(FLERR,*(arg++)); double cut_buck_one = cut_buck_global; - if (narg == 6) cut_buck_one = force->numeric(*(arg++)); + if (narg == 6) cut_buck_one = force->numeric(FLERR,*(arg++)); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/KSPACE/pair_coul_long.cpp b/src/KSPACE/pair_coul_long.cpp index ff554c5323..c38977ef6a 100644 --- a/src/KSPACE/pair_coul_long.cpp +++ b/src/KSPACE/pair_coul_long.cpp @@ -199,7 +199,7 @@ void PairCoulLong::settings(int narg, char **arg) { if (narg != 1) error->all(FLERR,"Illegal pair_style command"); - cut_coul = force->numeric(arg[0]); + cut_coul = force->numeric(FLERR,arg[0]); } /* ---------------------------------------------------------------------- diff --git a/src/KSPACE/pair_lj_charmm_coul_long.cpp b/src/KSPACE/pair_lj_charmm_coul_long.cpp index 8170483ecf..3bf137fe78 100644 --- a/src/KSPACE/pair_lj_charmm_coul_long.cpp +++ b/src/KSPACE/pair_lj_charmm_coul_long.cpp @@ -654,10 +654,10 @@ void PairLJCharmmCoulLong::settings(int narg, char **arg) { if (narg != 2 && narg != 3) error->all(FLERR,"Illegal pair_style command"); - cut_lj_inner = force->numeric(arg[0]); - cut_lj = force->numeric(arg[1]); + cut_lj_inner = force->numeric(FLERR,arg[0]); + cut_lj = force->numeric(FLERR,arg[1]); if (narg == 2) cut_coul = cut_lj; - else cut_coul = force->numeric(arg[2]); + else cut_coul = force->numeric(FLERR,arg[2]); } /* ---------------------------------------------------------------------- @@ -673,13 +673,13 @@ void PairLJCharmmCoulLong::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double epsilon_one = force->numeric(arg[2]); - double sigma_one = force->numeric(arg[3]); + double epsilon_one = force->numeric(FLERR,arg[2]); + double sigma_one = force->numeric(FLERR,arg[3]); double eps14_one = epsilon_one; double sigma14_one = sigma_one; if (narg == 6) { - eps14_one = force->numeric(arg[4]); - sigma14_one = force->numeric(arg[5]); + eps14_one = force->numeric(FLERR,arg[4]); + sigma14_one = force->numeric(FLERR,arg[5]); } int count = 0; diff --git a/src/KSPACE/pair_lj_cut_coul_long.cpp b/src/KSPACE/pair_lj_cut_coul_long.cpp index 97772aadd4..198f3da7ec 100644 --- a/src/KSPACE/pair_lj_cut_coul_long.cpp +++ b/src/KSPACE/pair_lj_cut_coul_long.cpp @@ -597,9 +597,9 @@ void PairLJCutCoulLong::settings(int narg, char **arg) { if (narg < 1 || narg > 2) error->all(FLERR,"Illegal pair_style command"); - cut_lj_global = force->numeric(arg[0]); + cut_lj_global = force->numeric(FLERR,arg[0]); if (narg == 1) cut_coul = cut_lj_global; - else cut_coul = force->numeric(arg[1]); + else cut_coul = force->numeric(FLERR,arg[1]); // reset cutoffs that have been explicitly set @@ -625,11 +625,11 @@ void PairLJCutCoulLong::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double epsilon_one = force->numeric(arg[2]); - double sigma_one = force->numeric(arg[3]); + double epsilon_one = force->numeric(FLERR,arg[2]); + double sigma_one = force->numeric(FLERR,arg[3]); double cut_lj_one = cut_lj_global; - if (narg == 5) cut_lj_one = force->numeric(arg[4]); + if (narg == 5) cut_lj_one = force->numeric(FLERR,arg[4]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/KSPACE/pair_lj_cut_tip4p_long.cpp b/src/KSPACE/pair_lj_cut_tip4p_long.cpp index 14164c812c..930e8c0723 100644 --- a/src/KSPACE/pair_lj_cut_tip4p_long.cpp +++ b/src/KSPACE/pair_lj_cut_tip4p_long.cpp @@ -422,15 +422,15 @@ void PairLJCutTIP4PLong::settings(int narg, char **arg) { if (narg < 6 || narg > 7) error->all(FLERR,"Illegal pair_style command"); - typeO = force->inumeric(arg[0]); - typeH = force->inumeric(arg[1]); - typeB = force->inumeric(arg[2]); - typeA = force->inumeric(arg[3]); - qdist = force->numeric(arg[4]); + typeO = force->inumeric(FLERR,arg[0]); + typeH = force->inumeric(FLERR,arg[1]); + typeB = force->inumeric(FLERR,arg[2]); + typeA = force->inumeric(FLERR,arg[3]); + qdist = force->numeric(FLERR,arg[4]); - cut_lj_global = force->numeric(arg[5]); + cut_lj_global = force->numeric(FLERR,arg[5]); if (narg == 6) cut_coul = cut_lj_global; - else cut_coul = force->numeric(arg[6]); + else cut_coul = force->numeric(FLERR,arg[6]); // reset cutoffs that have been explicitly set diff --git a/src/KSPACE/pair_lj_long_coul_long.cpp b/src/KSPACE/pair_lj_long_coul_long.cpp index fdf4f5ac09..96af73c172 100644 --- a/src/KSPACE/pair_lj_long_coul_long.cpp +++ b/src/KSPACE/pair_lj_long_coul_long.cpp @@ -92,10 +92,10 @@ void PairLJLongCoulLong::settings(int narg, char **arg) error->all(FLERR,"Cutoffs missing in pair_style lj/long/coul/long"); if (!((ewald_order^ewald_off) & (1<<1))) error->all(FLERR,"Coulomb cut not supported in pair_style lj/long/coul/long"); - cut_lj_global = force->numeric(*(arg++)); + cut_lj_global = force->numeric(FLERR,*(arg++)); if (narg == 4 && ((ewald_order & 0x42) == 0x42)) error->all(FLERR,"Only one cutoff allowed when requesting all long"); - if (narg == 4) cut_coul = force->numeric(*arg); + if (narg == 4) cut_coul = force->numeric(FLERR,*arg); else cut_coul = cut_lj_global; if (allocated) { @@ -195,11 +195,11 @@ void PairLJLongCoulLong::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double epsilon_one = force->numeric(arg[2]); - double sigma_one = force->numeric(arg[3]); + double epsilon_one = force->numeric(FLERR,arg[2]); + double sigma_one = force->numeric(FLERR,arg[3]); double cut_lj_one = cut_lj_global; - if (narg == 5) cut_lj_one = force->numeric(arg[4]); + if (narg == 5) cut_lj_one = force->numeric(FLERR,arg[4]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/KSPACE/pair_lj_long_tip4p_long.cpp b/src/KSPACE/pair_lj_long_tip4p_long.cpp index a0d55a0add..f2825c32b5 100755 --- a/src/KSPACE/pair_lj_long_tip4p_long.cpp +++ b/src/KSPACE/pair_lj_long_tip4p_long.cpp @@ -1391,16 +1391,16 @@ void PairLJLongTIP4PLong::settings(int narg, char **arg) if (!((ewald_order^ewald_off)&(1<<1))) error->all(FLERR, "Coulomb cut not supported in pair_style lj/long/tip4p/long"); - typeO = force->inumeric(arg[1]); - typeH = force->inumeric(arg[2]); - typeB = force->inumeric(arg[3]); - typeA = force->inumeric(arg[4]); - qdist = force->numeric(arg[5]); + typeO = force->inumeric(FLERR,arg[1]); + typeH = force->inumeric(FLERR,arg[2]); + typeB = force->inumeric(FLERR,arg[3]); + typeA = force->inumeric(FLERR,arg[4]); + qdist = force->numeric(FLERR,arg[5]); - cut_lj_global = force->numeric(arg[6]); + cut_lj_global = force->numeric(FLERR,arg[6]); if (narg == 8) cut_coul = cut_lj_global; - else cut_coul = force->numeric(arg[7]); + else cut_coul = force->numeric(FLERR,arg[7]); // reset cutoffs that have been explicitly set diff --git a/src/MANYBODY/fix_qeq_comb.cpp b/src/MANYBODY/fix_qeq_comb.cpp index 9920d3dce8..6f724a18f6 100644 --- a/src/MANYBODY/fix_qeq_comb.cpp +++ b/src/MANYBODY/fix_qeq_comb.cpp @@ -47,8 +47,8 @@ FixQEQComb::FixQEQComb(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) size_peratom_cols = 0; peratom_freq = 1; - nevery = force->inumeric(arg[3]); - precision = force->numeric(arg[4]); + nevery = force->inumeric(FLERR,arg[3]); + precision = force->numeric(FLERR,arg[4]); if (nevery <= 0 || precision <= 0.0) error->all(FLERR,"Illegal fix qeq/comb command"); diff --git a/src/MANYBODY/pair_airebo.cpp b/src/MANYBODY/pair_airebo.cpp index 6e1edb1ab5..28939dbeb3 100644 --- a/src/MANYBODY/pair_airebo.cpp +++ b/src/MANYBODY/pair_airebo.cpp @@ -138,12 +138,12 @@ void PairAIREBO::settings(int narg, char **arg) { if (narg != 1 && narg != 3) error->all(FLERR,"Illegal pair_style command"); - cutlj = force->numeric(arg[0]); + cutlj = force->numeric(FLERR,arg[0]); ljflag = torflag = 1; if (narg == 3) { - ljflag = force->inumeric(arg[1]); - torflag = force->inumeric(arg[2]); + ljflag = force->inumeric(FLERR,arg[1]); + torflag = force->inumeric(FLERR,arg[2]); } } diff --git a/src/MC/pair_dsmc.cpp b/src/MC/pair_dsmc.cpp index 15ff2135aa..444c49f25d 100644 --- a/src/MC/pair_dsmc.cpp +++ b/src/MC/pair_dsmc.cpp @@ -209,12 +209,12 @@ void PairDSMC::settings(int narg, char **arg) if (narg != 6) error->all(FLERR,"Illegal pair_style command"); cut_global = 0.0; - max_cell_size = force->numeric(arg[0]); - seed = force->inumeric(arg[1]); - weighting = force->numeric(arg[2]); - T_ref = force->numeric(arg[3]); - recompute_vsigmamax_stride = force->inumeric(arg[4]); - vsigmamax_samples = force->inumeric(arg[5]); + max_cell_size = force->numeric(FLERR,arg[0]); + seed = force->inumeric(FLERR,arg[1]); + weighting = force->numeric(FLERR,arg[2]); + T_ref = force->numeric(FLERR,arg[3]); + recompute_vsigmamax_stride = force->inumeric(FLERR,arg[4]); + vsigmamax_samples = force->inumeric(FLERR,arg[5]); // initialize Marsaglia RNG with processor-unique seed @@ -248,10 +248,10 @@ void PairDSMC::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double sigma_one = force->numeric(arg[2]); + double sigma_one = force->numeric(FLERR,arg[2]); double cut_one = cut_global; - if (narg == 4) cut_one = force->numeric(arg[3]); + if (narg == 4) cut_one = force->numeric(FLERR,arg[3]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/MOLECULE/angle_charmm.cpp b/src/MOLECULE/angle_charmm.cpp index 9717fcffa2..b6d2978ceb 100644 --- a/src/MOLECULE/angle_charmm.cpp +++ b/src/MOLECULE/angle_charmm.cpp @@ -198,10 +198,10 @@ void AngleCharmm::coeff(int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->nangletypes,ilo,ihi); - double k_one = force->numeric(arg[1]); - double theta0_one = force->numeric(arg[2]); - double k_ub_one = force->numeric(arg[3]); - double r_ub_one = force->numeric(arg[4]); + double k_one = force->numeric(FLERR,arg[1]); + double theta0_one = force->numeric(FLERR,arg[2]); + double k_ub_one = force->numeric(FLERR,arg[3]); + double r_ub_one = force->numeric(FLERR,arg[4]); // convert theta0 from degrees to radians diff --git a/src/MOLECULE/angle_cosine.cpp b/src/MOLECULE/angle_cosine.cpp index 24eccb2a69..f43c7bc6e9 100644 --- a/src/MOLECULE/angle_cosine.cpp +++ b/src/MOLECULE/angle_cosine.cpp @@ -158,7 +158,7 @@ void AngleCosine::coeff(int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->nangletypes,ilo,ihi); - double k_one = force->numeric(arg[1]); + double k_one = force->numeric(FLERR,arg[1]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/MOLECULE/angle_cosine_squared.cpp b/src/MOLECULE/angle_cosine_squared.cpp index a198a2c498..578d641de3 100644 --- a/src/MOLECULE/angle_cosine_squared.cpp +++ b/src/MOLECULE/angle_cosine_squared.cpp @@ -170,8 +170,8 @@ void AngleCosineSquared::coeff(int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->nangletypes,ilo,ihi); - double k_one = force->numeric(arg[1]); - double theta0_one = force->numeric(arg[2]); + double k_one = force->numeric(FLERR,arg[1]); + double theta0_one = force->numeric(FLERR,arg[2]); // convert theta0 from degrees to radians diff --git a/src/MOLECULE/angle_harmonic.cpp b/src/MOLECULE/angle_harmonic.cpp index c996c4e866..9bb7adbebc 100644 --- a/src/MOLECULE/angle_harmonic.cpp +++ b/src/MOLECULE/angle_harmonic.cpp @@ -170,8 +170,8 @@ void AngleHarmonic::coeff(int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->nangletypes,ilo,ihi); - double k_one = force->numeric(arg[1]); - double theta0_one = force->numeric(arg[2]); + double k_one = force->numeric(FLERR,arg[1]); + double theta0_one = force->numeric(FLERR,arg[2]); // convert theta0 from degrees to radians diff --git a/src/MOLECULE/angle_table.cpp b/src/MOLECULE/angle_table.cpp index 96e0c37a02..ca8b6c3e73 100644 --- a/src/MOLECULE/angle_table.cpp +++ b/src/MOLECULE/angle_table.cpp @@ -187,7 +187,7 @@ void AngleTable::settings(int narg, char **arg) else if (strcmp(arg[0],"spline") == 0) tabstyle = SPLINE; else error->all(FLERR,"Unknown table style in angle style table"); - tablength = force->inumeric(arg[1]); + tablength = force->inumeric(FLERR,arg[1]); if (tablength < 2) error->all(FLERR,"Illegal number of angle table entries"); // delete old tables, since cannot just change settings diff --git a/src/MOLECULE/bond_fene.cpp b/src/MOLECULE/bond_fene.cpp index 4dc4f59708..8eca809d1b 100644 --- a/src/MOLECULE/bond_fene.cpp +++ b/src/MOLECULE/bond_fene.cpp @@ -155,10 +155,10 @@ void BondFENE::coeff(int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->nbondtypes,ilo,ihi); - double k_one = force->numeric(arg[1]); - double r0_one = force->numeric(arg[2]); - double epsilon_one = force->numeric(arg[3]); - double sigma_one = force->numeric(arg[4]); + double k_one = force->numeric(FLERR,arg[1]); + double r0_one = force->numeric(FLERR,arg[2]); + double epsilon_one = force->numeric(FLERR,arg[3]); + double sigma_one = force->numeric(FLERR,arg[4]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/MOLECULE/bond_fene_expand.cpp b/src/MOLECULE/bond_fene_expand.cpp index 4783e79876..214e632795 100644 --- a/src/MOLECULE/bond_fene_expand.cpp +++ b/src/MOLECULE/bond_fene_expand.cpp @@ -161,11 +161,11 @@ void BondFENEExpand::coeff(int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->nbondtypes,ilo,ihi); - double k_one = force->numeric(arg[1]); - double r0_one = force->numeric(arg[2]); - double epsilon_one = force->numeric(arg[3]); - double sigma_one = force->numeric(arg[4]); - double shift_one = force->numeric(arg[5]); + double k_one = force->numeric(FLERR,arg[1]); + double r0_one = force->numeric(FLERR,arg[2]); + double epsilon_one = force->numeric(FLERR,arg[3]); + double sigma_one = force->numeric(FLERR,arg[4]); + double shift_one = force->numeric(FLERR,arg[5]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/MOLECULE/bond_harmonic.cpp b/src/MOLECULE/bond_harmonic.cpp index 2eb85fa5d1..aeb50eb928 100644 --- a/src/MOLECULE/bond_harmonic.cpp +++ b/src/MOLECULE/bond_harmonic.cpp @@ -123,8 +123,8 @@ void BondHarmonic::coeff(int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->nbondtypes,ilo,ihi); - double k_one = force->numeric(arg[1]); - double r0_one = force->numeric(arg[2]); + double k_one = force->numeric(FLERR,arg[1]); + double r0_one = force->numeric(FLERR,arg[2]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/MOLECULE/bond_morse.cpp b/src/MOLECULE/bond_morse.cpp index 883f4f2f09..03af2dd1c6 100644 --- a/src/MOLECULE/bond_morse.cpp +++ b/src/MOLECULE/bond_morse.cpp @@ -128,9 +128,9 @@ void BondMorse::coeff(int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->nbondtypes,ilo,ihi); - double d0_one = force->numeric(arg[1]); - double alpha_one = force->numeric(arg[2]); - double r0_one = force->numeric(arg[3]); + double d0_one = force->numeric(FLERR,arg[1]); + double alpha_one = force->numeric(FLERR,arg[2]); + double r0_one = force->numeric(FLERR,arg[3]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/MOLECULE/bond_nonlinear.cpp b/src/MOLECULE/bond_nonlinear.cpp index a3f4520c8d..0ed5f0f4e8 100644 --- a/src/MOLECULE/bond_nonlinear.cpp +++ b/src/MOLECULE/bond_nonlinear.cpp @@ -125,9 +125,9 @@ void BondNonlinear::coeff(int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->nbondtypes,ilo,ihi); - double epsilon_one = force->numeric(arg[1]); - double r0_one = force->numeric(arg[2]); - double lamda_one = force->numeric(arg[3]); + double epsilon_one = force->numeric(FLERR,arg[1]); + double r0_one = force->numeric(FLERR,arg[2]); + double lamda_one = force->numeric(FLERR,arg[3]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/MOLECULE/bond_quartic.cpp b/src/MOLECULE/bond_quartic.cpp index e69ef5e6f2..d2f7a47b20 100755 --- a/src/MOLECULE/bond_quartic.cpp +++ b/src/MOLECULE/bond_quartic.cpp @@ -205,11 +205,11 @@ void BondQuartic::coeff(int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->nbondtypes,ilo,ihi); - double k_one = force->numeric(arg[1]); - double b1_one = force->numeric(arg[2]); - double b2_one = force->numeric(arg[3]); - double rc_one = force->numeric(arg[4]); - double u0_one = force->numeric(arg[5]); + double k_one = force->numeric(FLERR,arg[1]); + double b1_one = force->numeric(FLERR,arg[2]); + double b2_one = force->numeric(FLERR,arg[3]); + double rc_one = force->numeric(FLERR,arg[4]); + double u0_one = force->numeric(FLERR,arg[5]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/MOLECULE/bond_table.cpp b/src/MOLECULE/bond_table.cpp index 0a61969106..80b040254b 100644 --- a/src/MOLECULE/bond_table.cpp +++ b/src/MOLECULE/bond_table.cpp @@ -138,7 +138,7 @@ void BondTable::settings(int narg, char **arg) else if (strcmp(arg[0],"spline") == 0) tabstyle = SPLINE; else error->all(FLERR,"Unknown table style in bond style table"); - tablength = force->inumeric(arg[1]); + tablength = force->inumeric(FLERR,arg[1]); if (tablength < 2) error->all(FLERR,"Illegal number of bond table entries"); // delete old tables, since cannot just change settings diff --git a/src/MOLECULE/dihedral_charmm.cpp b/src/MOLECULE/dihedral_charmm.cpp index 6c07195939..97236e3320 100644 --- a/src/MOLECULE/dihedral_charmm.cpp +++ b/src/MOLECULE/dihedral_charmm.cpp @@ -331,10 +331,10 @@ void DihedralCharmm::coeff(int narg, char **arg) // arbitrary phase angle shift could be allowed, but would break // backwards compatibility and is probably not needed - double k_one = force->numeric(arg[1]); - int multiplicity_one = force->inumeric(arg[2]); - int shift_one = force->inumeric(arg[3]); - double weight_one = force->numeric(arg[4]); + double k_one = force->numeric(FLERR,arg[1]); + int multiplicity_one = force->inumeric(FLERR,arg[2]); + int shift_one = force->inumeric(FLERR,arg[3]); + double weight_one = force->numeric(FLERR,arg[4]); if (multiplicity_one < 0) error->all(FLERR,"Incorrect multiplicity arg for dihedral coefficients"); diff --git a/src/MOLECULE/dihedral_harmonic.cpp b/src/MOLECULE/dihedral_harmonic.cpp index f384bb7459..a7f353269b 100644 --- a/src/MOLECULE/dihedral_harmonic.cpp +++ b/src/MOLECULE/dihedral_harmonic.cpp @@ -277,9 +277,9 @@ void DihedralHarmonic::coeff(int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->ndihedraltypes,ilo,ihi); - double k_one = force->numeric(arg[1]); - int sign_one = force->inumeric(arg[2]); - int multiplicity_one = force->inumeric(arg[3]); + double k_one = force->numeric(FLERR,arg[1]); + int sign_one = force->inumeric(FLERR,arg[2]); + int multiplicity_one = force->inumeric(FLERR,arg[3]); // require sign = +/- 1 for backwards compatibility // arbitrary phase angle shift could be allowed, but would break diff --git a/src/MOLECULE/dihedral_helix.cpp b/src/MOLECULE/dihedral_helix.cpp index 04bc7b029c..fd5d72e845 100644 --- a/src/MOLECULE/dihedral_helix.cpp +++ b/src/MOLECULE/dihedral_helix.cpp @@ -285,9 +285,9 @@ void DihedralHelix::coeff(int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->ndihedraltypes,ilo,ihi); - double aphi_one = force->numeric(arg[1]); - double bphi_one = force->numeric(arg[2]); - double cphi_one = force->numeric(arg[3]); + double aphi_one = force->numeric(FLERR,arg[1]); + double bphi_one = force->numeric(FLERR,arg[2]); + double cphi_one = force->numeric(FLERR,arg[3]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/MOLECULE/dihedral_multi_harmonic.cpp b/src/MOLECULE/dihedral_multi_harmonic.cpp index d004a4cd94..2e3b4e79dc 100644 --- a/src/MOLECULE/dihedral_multi_harmonic.cpp +++ b/src/MOLECULE/dihedral_multi_harmonic.cpp @@ -273,11 +273,11 @@ void DihedralMultiHarmonic::coeff(int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->ndihedraltypes,ilo,ihi); - double a1_one = force->numeric(arg[1]); - double a2_one = force->numeric(arg[2]); - double a3_one = force->numeric(arg[3]); - double a4_one = force->numeric(arg[4]); - double a5_one = force->numeric(arg[5]); + double a1_one = force->numeric(FLERR,arg[1]); + double a2_one = force->numeric(FLERR,arg[2]); + double a3_one = force->numeric(FLERR,arg[3]); + double a4_one = force->numeric(FLERR,arg[4]); + double a5_one = force->numeric(FLERR,arg[5]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/MOLECULE/dihedral_opls.cpp b/src/MOLECULE/dihedral_opls.cpp index 0e40843fa9..15a4b0a61e 100644 --- a/src/MOLECULE/dihedral_opls.cpp +++ b/src/MOLECULE/dihedral_opls.cpp @@ -286,10 +286,10 @@ void DihedralOPLS::coeff(int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->ndihedraltypes,ilo,ihi); - double k1_one = force->numeric(arg[1]); - double k2_one = force->numeric(arg[2]); - double k3_one = force->numeric(arg[3]); - double k4_one = force->numeric(arg[4]); + double k1_one = force->numeric(FLERR,arg[1]); + double k2_one = force->numeric(FLERR,arg[2]); + double k3_one = force->numeric(FLERR,arg[3]); + double k4_one = force->numeric(FLERR,arg[4]); // store 1/2 factor with prefactor diff --git a/src/MOLECULE/improper_cvff.cpp b/src/MOLECULE/improper_cvff.cpp index a0aa12832e..f031ddfdb8 100644 --- a/src/MOLECULE/improper_cvff.cpp +++ b/src/MOLECULE/improper_cvff.cpp @@ -297,9 +297,9 @@ void ImproperCvff::coeff(int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->nimpropertypes,ilo,ihi); - double k_one = force->numeric(arg[1]); - int sign_one = force->inumeric(arg[2]); - int multiplicity_one = force->inumeric(arg[3]); + double k_one = force->numeric(FLERR,arg[1]); + int sign_one = force->inumeric(FLERR,arg[2]); + int multiplicity_one = force->inumeric(FLERR,arg[3]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/MOLECULE/improper_harmonic.cpp b/src/MOLECULE/improper_harmonic.cpp index cbf5563c53..4db32456b3 100644 --- a/src/MOLECULE/improper_harmonic.cpp +++ b/src/MOLECULE/improper_harmonic.cpp @@ -242,8 +242,8 @@ void ImproperHarmonic::coeff(int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->nimpropertypes,ilo,ihi); - double k_one = force->numeric(arg[1]); - double chi_one = force->numeric(arg[2]); + double k_one = force->numeric(FLERR,arg[1]); + double chi_one = force->numeric(FLERR,arg[2]); // convert chi from degrees to radians diff --git a/src/MOLECULE/pair_hbond_dreiding_lj.cpp b/src/MOLECULE/pair_hbond_dreiding_lj.cpp index 4239bea8a4..575836fe6d 100644 --- a/src/MOLECULE/pair_hbond_dreiding_lj.cpp +++ b/src/MOLECULE/pair_hbond_dreiding_lj.cpp @@ -278,10 +278,10 @@ void PairHbondDreidingLJ::settings(int narg, char **arg) { if (narg != 4) error->all(FLERR,"Illegal pair_style command"); - ap_global = force->inumeric(arg[0]); - cut_inner_global = force->numeric(arg[1]); - cut_outer_global = force->numeric(arg[2]); - cut_angle_global = force->numeric(arg[3]) * MY_PI/180.0; + ap_global = force->inumeric(FLERR,arg[0]); + cut_inner_global = force->numeric(FLERR,arg[1]); + cut_outer_global = force->numeric(FLERR,arg[2]); + cut_angle_global = force->numeric(FLERR,arg[3]) * MY_PI/180.0; } /* ---------------------------------------------------------------------- @@ -304,21 +304,21 @@ void PairHbondDreidingLJ::coeff(int narg, char **arg) else if (strcmp(arg[3],"j") == 0) donor_flag = 1; else error->all(FLERR,"Incorrect args for pair coefficients"); - double epsilon_one = force->numeric(arg[4]); - double sigma_one = force->numeric(arg[5]); + double epsilon_one = force->numeric(FLERR,arg[4]); + double sigma_one = force->numeric(FLERR,arg[5]); int ap_one = ap_global; - if (narg > 6) ap_one = force->inumeric(arg[6]); + if (narg > 6) ap_one = force->inumeric(FLERR,arg[6]); double cut_inner_one = cut_inner_global; double cut_outer_one = cut_outer_global; if (narg > 8) { - cut_inner_one = force->numeric(arg[7]); - cut_outer_one = force->numeric(arg[8]); + cut_inner_one = force->numeric(FLERR,arg[7]); + cut_outer_one = force->numeric(FLERR,arg[8]); } if (cut_inner_one>cut_outer_one) error->all(FLERR,"Pair inner cutoff >= Pair outer cutoff"); double cut_angle_one = cut_angle_global; - if (narg == 10) cut_angle_one = force->numeric(arg[9]) * MY_PI/180.0; + if (narg == 10) cut_angle_one = force->numeric(FLERR,arg[9]) * MY_PI/180.0; // grow params array if necessary if (nparams == maxparam) { diff --git a/src/MOLECULE/pair_hbond_dreiding_morse.cpp b/src/MOLECULE/pair_hbond_dreiding_morse.cpp index d7f0f25993..02d6bbba0d 100644 --- a/src/MOLECULE/pair_hbond_dreiding_morse.cpp +++ b/src/MOLECULE/pair_hbond_dreiding_morse.cpp @@ -230,22 +230,22 @@ void PairHbondDreidingMorse::coeff(int narg, char **arg) else if (strcmp(arg[3],"j") == 0) donor_flag = 1; else error->all(FLERR,"Incorrect args for pair coefficients"); - double d0_one = force->numeric(arg[4]); - double alpha_one = force->numeric(arg[5]); - double r0_one = force->numeric(arg[6]); + double d0_one = force->numeric(FLERR,arg[4]); + double alpha_one = force->numeric(FLERR,arg[5]); + double r0_one = force->numeric(FLERR,arg[6]); int ap_one = ap_global; - if (narg > 7) ap_one = force->inumeric(arg[7]); + if (narg > 7) ap_one = force->inumeric(FLERR,arg[7]); double cut_inner_one = cut_inner_global; double cut_outer_one = cut_outer_global; if (narg > 9) { - cut_inner_one = force->numeric(arg[8]); - cut_outer_one = force->numeric(arg[9]); + cut_inner_one = force->numeric(FLERR,arg[8]); + cut_outer_one = force->numeric(FLERR,arg[9]); } if (cut_inner_one>cut_outer_one) error->all(FLERR,"Pair inner cutoff >= Pair outer cutoff"); double cut_angle_one = cut_angle_global; - if (narg > 10) cut_angle_one = force->numeric(arg[10]) * MY_PI/180.0; + if (narg > 10) cut_angle_one = force->numeric(FLERR,arg[10]) * MY_PI/180.0; // grow params array if necessary diff --git a/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp b/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp index 60d00fb560..72a08707c5 100644 --- a/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp +++ b/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp @@ -224,14 +224,14 @@ void PairLJCharmmCoulCharmm::settings(int narg, char **arg) if (narg != 2 && narg != 4) error->all(FLERR,"Illegal pair_style command"); - cut_lj_inner = force->numeric(arg[0]); - cut_lj = force->numeric(arg[1]); + cut_lj_inner = force->numeric(FLERR,arg[0]); + cut_lj = force->numeric(FLERR,arg[1]); if (narg == 2) { cut_coul_inner = cut_lj_inner; cut_coul = cut_lj; } else { - cut_coul_inner = force->numeric(arg[2]); - cut_coul = force->numeric(arg[3]); + cut_coul_inner = force->numeric(FLERR,arg[2]); + cut_coul = force->numeric(FLERR,arg[3]); } } @@ -249,13 +249,13 @@ void PairLJCharmmCoulCharmm::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double epsilon_one = force->numeric(arg[2]); - double sigma_one = force->numeric(arg[3]); + double epsilon_one = force->numeric(FLERR,arg[2]); + double sigma_one = force->numeric(FLERR,arg[3]); double eps14_one = epsilon_one; double sigma14_one = sigma_one; if (narg == 6) { - eps14_one = force->numeric(arg[4]); - sigma14_one = force->numeric(arg[5]); + eps14_one = force->numeric(FLERR,arg[4]); + sigma14_one = force->numeric(FLERR,arg[5]); } int count = 0; diff --git a/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp b/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp index 72f809aec7..595680b0c6 100644 --- a/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp +++ b/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp @@ -412,15 +412,15 @@ void PairLJCutTIP4PCut::settings(int narg, char **arg) { if (narg < 6 || narg > 7) error->all(FLERR,"Illegal pair_style command"); - typeO = force->inumeric(arg[0]); - typeH = force->inumeric(arg[1]); - typeB = force->inumeric(arg[2]); - typeA = force->inumeric(arg[3]); - qdist = force->numeric(arg[4]); + typeO = force->inumeric(FLERR,arg[0]); + typeH = force->inumeric(FLERR,arg[1]); + typeB = force->inumeric(FLERR,arg[2]); + typeA = force->inumeric(FLERR,arg[3]); + qdist = force->numeric(FLERR,arg[4]); - cut_lj_global = force->numeric(arg[5]); + cut_lj_global = force->numeric(FLERR,arg[5]); if (narg == 6) cut_coul = cut_lj_global; - else cut_coul = force->numeric(arg[6]); + else cut_coul = force->numeric(FLERR,arg[6]); cut_coulsq = cut_coul * cut_coul; cut_coulsqplus = (cut_coul + 2.0*qdist) * (cut_coul + 2.0*qdist); @@ -447,11 +447,11 @@ void PairLJCutTIP4PCut::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double epsilon_one = force->numeric(arg[2]); - double sigma_one = force->numeric(arg[3]); + double epsilon_one = force->numeric(FLERR,arg[2]); + double sigma_one = force->numeric(FLERR,arg[3]); double cut_lj_one = cut_lj_global; - if (narg == 5) cut_lj_one = force->numeric(arg[4]); + if (narg == 5) cut_lj_one = force->numeric(FLERR,arg[4]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/PERI/pair_peri_pmb.cpp b/src/PERI/pair_peri_pmb.cpp index 501c14a121..439f4b5d09 100644 --- a/src/PERI/pair_peri_pmb.cpp +++ b/src/PERI/pair_peri_pmb.cpp @@ -315,10 +315,10 @@ void PairPeriPMB::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double kspring_one = force->numeric(arg[2]); - double cut_one = force->numeric(arg[3]); - double s00_one = force->numeric(arg[4]); - double alpha_one = force->numeric(arg[5]); + double kspring_one = force->numeric(FLERR,arg[2]); + double cut_one = force->numeric(FLERR,arg[3]); + double s00_one = force->numeric(FLERR,arg[4]); + double alpha_one = force->numeric(FLERR,arg[5]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/REAX/pair_reax.cpp b/src/REAX/pair_reax.cpp index 7ce0295dc1..341aba65d7 100644 --- a/src/REAX/pair_reax.cpp +++ b/src/REAX/pair_reax.cpp @@ -486,10 +486,10 @@ void PairREAX::settings(int narg, char **arg) if (narg != 0 && narg !=4) error->all(FLERR,"Illegal pair_style command"); if (narg == 4) { - hbcut = force->numeric(arg[0]); - ihbnew = static_cast (force->numeric(arg[1])); - itripstaball = static_cast (force->numeric(arg[2])); - precision = force->numeric(arg[3]); + hbcut = force->numeric(FLERR,arg[0]); + ihbnew = static_cast (force->numeric(FLERR,arg[1])); + itripstaball = static_cast (force->numeric(FLERR,arg[2])); + precision = force->numeric(FLERR,arg[3]); if (hbcut <= 0.0 || (ihbnew != 0 && ihbnew != 1) || @@ -531,7 +531,7 @@ void PairREAX::coeff(int narg, char **arg) error->all(FLERR,"Cannot currently use pair reax with pair hybrid"); continue; } - map[i-2] = force->inumeric(arg[i]); + map[i-2] = force->inumeric(FLERR,arg[i]); } int n = atom->ntypes; diff --git a/src/USER-AWPMD/pair_awpmd_cut.cpp b/src/USER-AWPMD/pair_awpmd_cut.cpp index da7825398e..5c21d684d7 100644 --- a/src/USER-AWPMD/pair_awpmd_cut.cpp +++ b/src/USER-AWPMD/pair_awpmd_cut.cpp @@ -410,7 +410,7 @@ void PairAWPMDCut::allocate() void PairAWPMDCut::settings(int narg, char **arg){ if (narg < 1) error->all(FLERR,"Illegal pair_style command"); - cut_global = force->numeric(arg[0]); + cut_global = force->numeric(FLERR,arg[0]); ermscale=1.; width_pbc=0.; @@ -430,21 +430,21 @@ void PairAWPMDCut::settings(int narg, char **arg){ i++; if(i>=narg) error->all(FLERR,"Setting 'fix' should be followed by a number in awpmd/cut"); - wpmd->w0=force->numeric(arg[i]); + wpmd->w0=force->numeric(FLERR,arg[i]); } else if(!strcmp(arg[i],"harm")){ wpmd->constraint=AWPMD::HARM; i++; if(i>=narg) error->all(FLERR,"Setting 'harm' should be followed by a number in awpmd/cut"); - wpmd->w0=force->numeric(arg[i]); + wpmd->w0=force->numeric(FLERR,arg[i]); wpmd->set_harm_constr(wpmd->w0); } else if(!strcmp(arg[i],"pbc")){ i++; if(i>=narg) error->all(FLERR,"Setting 'pbc' should be followed by a number in awpmd/cut"); - width_pbc=force->numeric(arg[i]); + width_pbc=force->numeric(FLERR,arg[i]); } else if(!strcmp(arg[i],"relax")) wpmd->constraint=AWPMD::RELAX; @@ -452,7 +452,7 @@ void PairAWPMDCut::settings(int narg, char **arg){ i++; if(i>=narg) error->all(FLERR,"Setting 'ermscale' should be followed by a number in awpmd/cut"); - ermscale=force->numeric(arg[i]); + ermscale=force->numeric(FLERR,arg[i]); } else if(!strcmp(arg[i],"flex_press")) flexible_pressure_flag = 1; diff --git a/src/USER-CG-CMM/angle_sdk.cpp b/src/USER-CG-CMM/angle_sdk.cpp index 0c3d45bbb2..0ee3f47749 100644 --- a/src/USER-CG-CMM/angle_sdk.cpp +++ b/src/USER-CG-CMM/angle_sdk.cpp @@ -242,8 +242,8 @@ void AngleSDK::coeff(int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->nangletypes,ilo,ihi); - double k_one = force->numeric(arg[1]); - double theta0_one = force->numeric(arg[2]); + double k_one = force->numeric(FLERR,arg[1]); + double theta0_one = force->numeric(FLERR,arg[2]); double repscale_one; // backward compatibility with old cg/cmm style input: @@ -252,9 +252,9 @@ void AngleSDK::coeff(int narg, char **arg) // otherwise assume repscale 1.0, since we were using // epsilon to turn repulsion on or off. if (narg == 6) { - repscale_one = force->numeric(arg[4]); + repscale_one = force->numeric(FLERR,arg[4]); if (repscale_one > 0.0) repscale_one = 1.0; - } else if (narg == 4) repscale_one = force->numeric(arg[3]); + } else if (narg == 4) repscale_one = force->numeric(FLERR,arg[3]); else if (narg == 3) repscale_one = 1.0; else error->all(FLERR,"Incorrect args for angle coefficients"); diff --git a/src/USER-CG-CMM/pair_cmm_common.cpp b/src/USER-CG-CMM/pair_cmm_common.cpp index cf6d0a5b5e..4856f5c00e 100644 --- a/src/USER-CG-CMM/pair_cmm_common.cpp +++ b/src/USER-CG-CMM/pair_cmm_common.cpp @@ -105,13 +105,13 @@ void PairCMMCommon::settings(int narg, char **arg) { if ((narg < 1) || (narg > 3)) error->all(FLERR,"Illegal pair_style command"); - cut_lj_global = force->numeric(arg[0]); + cut_lj_global = force->numeric(FLERR,arg[0]); if (narg == 1) cut_coul_global = cut_lj_global; - else cut_coul_global = force->numeric(arg[1]); + else cut_coul_global = force->numeric(FLERR,arg[1]); cut_coulsq_global = cut_coul_global*cut_coul_global; // exponential coulomb screening (optional) - if (narg == 3) kappa = force->numeric(arg[2]); + if (narg == 3) kappa = force->numeric(FLERR,arg[2]); if (fabs(kappa) < SMALL) kappa=0.0; // reset cutoffs that have been explicitly set @@ -148,13 +148,13 @@ void PairCMMCommon::coeff(int narg, char **arg) int cg_type_one=find_cg_type(arg[2]); if (cg_type_one == CG_NOT_SET) error->all(FLERR,"Error reading CG type flag."); - double epsilon_one = force->numeric(arg[3]); - double sigma_one = force->numeric(arg[4]); + double epsilon_one = force->numeric(FLERR,arg[3]); + double sigma_one = force->numeric(FLERR,arg[4]); double cut_lj_one = cut_lj_global; double cut_coul_one = cut_coul_global; - if (narg >= 6) cut_lj_one = force->numeric(arg[5]); - if (narg == 7) cut_coul_one = force->numeric(arg[6]); + if (narg >= 6) cut_lj_one = force->numeric(FLERR,arg[5]); + if (narg == 7) cut_coul_one = force->numeric(FLERR,arg[6]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/USER-CG-CMM/pair_lj_sdk.cpp b/src/USER-CG-CMM/pair_lj_sdk.cpp index 3ea0092d16..ef53e5db16 100644 --- a/src/USER-CG-CMM/pair_lj_sdk.cpp +++ b/src/USER-CG-CMM/pair_lj_sdk.cpp @@ -241,7 +241,7 @@ void PairLJSDK::settings(int narg, char **arg) { if (narg != 1) error->all(FLERR,"Illegal pair_style command"); - cut_global = force->numeric(arg[0]); + cut_global = force->numeric(FLERR,arg[0]); // reset cutoffs that have been explicitly set @@ -270,11 +270,11 @@ void PairLJSDK::coeff(int narg, char **arg) if (lj_type_one == LJ_NOT_SET) error->all(FLERR,"Cannot parse LJ type flag."); - double epsilon_one = force->numeric(arg[3]); - double sigma_one = force->numeric(arg[4]); + double epsilon_one = force->numeric(FLERR,arg[3]); + double sigma_one = force->numeric(FLERR,arg[4]); double cut_one = cut_global; - if (narg == 6) cut_one = force->numeric(arg[5]); + if (narg == 6) cut_one = force->numeric(FLERR,arg[5]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/USER-CG-CMM/pair_lj_sdk_coul_long.cpp b/src/USER-CG-CMM/pair_lj_sdk_coul_long.cpp index 0a19f00581..e2a57824bf 100644 --- a/src/USER-CG-CMM/pair_lj_sdk_coul_long.cpp +++ b/src/USER-CG-CMM/pair_lj_sdk_coul_long.cpp @@ -299,9 +299,9 @@ void PairLJSDKCoulLong::settings(int narg, char **arg) { if (narg < 1 || narg > 2) error->all(FLERR,"Illegal pair_style command"); - cut_lj_global = force->numeric(arg[0]); + cut_lj_global = force->numeric(FLERR,arg[0]); if (narg == 1) cut_coul = cut_lj_global; - else cut_coul = force->numeric(arg[1]); + else cut_coul = force->numeric(FLERR,arg[1]); // reset cutoffs that have been explicitly set @@ -331,11 +331,11 @@ void PairLJSDKCoulLong::coeff(int narg, char **arg) if (lj_type_one == LJ_NOT_SET) error->all(FLERR,"Cannot parse LJ type flag."); - double epsilon_one = force->numeric(arg[3]); - double sigma_one = force->numeric(arg[4]); + double epsilon_one = force->numeric(FLERR,arg[3]); + double sigma_one = force->numeric(FLERR,arg[4]); double cut_lj_one = cut_lj_global; - if (narg == 6) cut_lj_one = force->numeric(arg[5]); + if (narg == 6) cut_lj_one = force->numeric(FLERR,arg[5]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/USER-EFF/pair_eff_cut.cpp b/src/USER-EFF/pair_eff_cut.cpp index 6c728d0da0..ffd1b467e2 100644 --- a/src/USER-EFF/pair_eff_cut.cpp +++ b/src/USER-EFF/pair_eff_cut.cpp @@ -798,7 +798,7 @@ void PairEffCut::settings(int narg, char **arg) PAULI_CORE_D[14] = 0.0; PAULI_CORE_E[14] = 0.0; - cut_global = force->numeric(arg[0]); + cut_global = force->numeric(FLERR,arg[0]); limit_eradius_flag = 0; pressure_with_evirials_flag = 0; @@ -818,7 +818,7 @@ void PairEffCut::settings(int narg, char **arg) else if (strcmp(arg[iarg],"ecp") == 0) { iarg += 1; while (iarg < narg) { - atype = force->inumeric(arg[iarg]); + atype = force->inumeric(FLERR,arg[iarg]); if (strcmp(arg[iarg+1],"C") == 0) ecp_type[atype] = 6; else if (strcmp(arg[iarg+1],"N") == 0) ecp_type[atype] = 7; else if (strcmp(arg[iarg+1],"O") == 0) ecp_type[atype] = 8; @@ -910,19 +910,19 @@ void PairEffCut::coeff(int narg, char **arg) if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); } else { int ecp; - ecp = force->inumeric(arg[0]); + ecp = force->inumeric(FLERR,arg[0]); if (strcmp(arg[1],"s") ==0) { - PAULI_CORE_A[ecp_type[ecp]] = force->numeric(arg[2]); - PAULI_CORE_B[ecp_type[ecp]] = force->numeric(arg[3]); - PAULI_CORE_C[ecp_type[ecp]] = force->numeric(arg[4]); + PAULI_CORE_A[ecp_type[ecp]] = force->numeric(FLERR,arg[2]); + PAULI_CORE_B[ecp_type[ecp]] = force->numeric(FLERR,arg[3]); + PAULI_CORE_C[ecp_type[ecp]] = force->numeric(FLERR,arg[4]); PAULI_CORE_D[ecp_type[ecp]] = 0.0; PAULI_CORE_E[ecp_type[ecp]] = 0.0; } else if (strcmp(arg[1],"p") ==0) { - PAULI_CORE_A[ecp_type[ecp]] = force->numeric(arg[2]); - PAULI_CORE_B[ecp_type[ecp]] = force->numeric(arg[3]); - PAULI_CORE_C[ecp_type[ecp]] = force->numeric(arg[4]); - PAULI_CORE_D[ecp_type[ecp]] = force->numeric(arg[5]); - PAULI_CORE_E[ecp_type[ecp]] = force->numeric(arg[6]); + PAULI_CORE_A[ecp_type[ecp]] = force->numeric(FLERR,arg[2]); + PAULI_CORE_B[ecp_type[ecp]] = force->numeric(FLERR,arg[3]); + PAULI_CORE_C[ecp_type[ecp]] = force->numeric(FLERR,arg[4]); + PAULI_CORE_D[ecp_type[ecp]] = force->numeric(FLERR,arg[5]); + PAULI_CORE_E[ecp_type[ecp]] = force->numeric(FLERR,arg[6]); } else error->all(FLERR,"Illegal pair_coeff command"); } } diff --git a/src/USER-MISC/angle_cosine_shift.cpp b/src/USER-MISC/angle_cosine_shift.cpp index d67d11d039..a144118cb2 100644 --- a/src/USER-MISC/angle_cosine_shift.cpp +++ b/src/USER-MISC/angle_cosine_shift.cpp @@ -174,8 +174,8 @@ void AngleCosineShift::coeff(int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->nangletypes,ilo,ihi); - double umin = force->numeric(arg[1]); - double theta0 = force->numeric(arg[2]); + double umin = force->numeric(FLERR,arg[1]); + double theta0 = force->numeric(FLERR,arg[2]); // k=Umin/2 diff --git a/src/USER-MISC/angle_cosine_shift_exp.cpp b/src/USER-MISC/angle_cosine_shift_exp.cpp index afdfa95daf..ee4c014b10 100644 --- a/src/USER-MISC/angle_cosine_shift_exp.cpp +++ b/src/USER-MISC/angle_cosine_shift_exp.cpp @@ -196,9 +196,9 @@ void AngleCosineShiftExp::coeff(int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->nangletypes,ilo,ihi); - double umin_ = force->numeric(arg[1]); - double theta0_ = force->numeric(arg[2]); - double a_ = force->numeric(arg[3]); + double umin_ = force->numeric(FLERR,arg[1]); + double theta0_ = force->numeric(FLERR,arg[2]); + double a_ = force->numeric(FLERR,arg[3]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/USER-MISC/angle_dipole.cpp b/src/USER-MISC/angle_dipole.cpp index c61a69fdec..0762cf24fc 100644 --- a/src/USER-MISC/angle_dipole.cpp +++ b/src/USER-MISC/angle_dipole.cpp @@ -128,8 +128,8 @@ void AngleDipole::coeff(int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->nangletypes,ilo,ihi); - double k_one = force->numeric(arg[1]); - double gamma0_one = force->numeric(arg[2]); + double k_one = force->numeric(FLERR,arg[1]); + double gamma0_one = force->numeric(FLERR,arg[2]); // convert gamma0 from degrees to radians diff --git a/src/USER-MISC/angle_fourier.cpp b/src/USER-MISC/angle_fourier.cpp index b6cbd1236d..f067141b9a 100644 --- a/src/USER-MISC/angle_fourier.cpp +++ b/src/USER-MISC/angle_fourier.cpp @@ -175,10 +175,10 @@ void AngleFourier::coeff(int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->nangletypes,ilo,ihi); - double k_one = force->numeric(arg[1]); - double C0_one = force->numeric(arg[2]); - double C1_one = force->numeric(arg[3]); - double C2_one = force->numeric(arg[4]); + double k_one = force->numeric(FLERR,arg[1]); + double C0_one = force->numeric(FLERR,arg[2]); + double C1_one = force->numeric(FLERR,arg[3]); + double C2_one = force->numeric(FLERR,arg[4]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/USER-MISC/angle_fourier_simple.cpp b/src/USER-MISC/angle_fourier_simple.cpp index 03307e1c0e..cfe5681314 100644 --- a/src/USER-MISC/angle_fourier_simple.cpp +++ b/src/USER-MISC/angle_fourier_simple.cpp @@ -190,9 +190,9 @@ void AngleFourierSimple::coeff(int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->nangletypes,ilo,ihi); - double k_one = force->numeric(arg[1]); - double C_one = force->numeric(arg[2]); - double N_one = force->numeric(arg[3]); + double k_one = force->numeric(FLERR,arg[1]); + double C_one = force->numeric(FLERR,arg[2]); + double N_one = force->numeric(FLERR,arg[3]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/USER-MISC/angle_quartic.cpp b/src/USER-MISC/angle_quartic.cpp index 6f832b1ea0..8c007143ff 100644 --- a/src/USER-MISC/angle_quartic.cpp +++ b/src/USER-MISC/angle_quartic.cpp @@ -185,10 +185,10 @@ void AngleQuartic::coeff(int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->nangletypes,ilo,ihi); - double theta0_one = force->numeric(arg[1]); - double k2_one = force->numeric(arg[2]); - double k3_one = force->numeric(arg[3]); - double k4_one = force->numeric(arg[4]); + double theta0_one = force->numeric(FLERR,arg[1]); + double k2_one = force->numeric(FLERR,arg[2]); + double k3_one = force->numeric(FLERR,arg[3]); + double k4_one = force->numeric(FLERR,arg[4]); // convert theta0 from degrees to radians diff --git a/src/USER-MISC/bond_harmonic_shift.cpp b/src/USER-MISC/bond_harmonic_shift.cpp index c717f5c098..e8c2b7d783 100644 --- a/src/USER-MISC/bond_harmonic_shift.cpp +++ b/src/USER-MISC/bond_harmonic_shift.cpp @@ -131,9 +131,9 @@ void BondHarmonicShift::coeff(int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->nbondtypes,ilo,ihi); - double Umin = force->numeric(arg[1]); // energy at minimum - double r0_one = force->numeric(arg[2]); // position of minimum - double r1_one = force->numeric(arg[3]); // position where energy = 0 + double Umin = force->numeric(FLERR,arg[1]); // energy at minimum + double r0_one = force->numeric(FLERR,arg[2]); // position of minimum + double r1_one = force->numeric(FLERR,arg[3]); // position where energy = 0 int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/USER-MISC/bond_harmonic_shift_cut.cpp b/src/USER-MISC/bond_harmonic_shift_cut.cpp index 26a4033be1..a6d9425cb8 100644 --- a/src/USER-MISC/bond_harmonic_shift_cut.cpp +++ b/src/USER-MISC/bond_harmonic_shift_cut.cpp @@ -132,9 +132,9 @@ void BondHarmonicShiftCut::coeff(int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->nbondtypes,ilo,ihi); - double Umin = force->numeric(arg[1]); // energy at minimum - double r0_one = force->numeric(arg[2]); // position of minimum - double r1_one = force->numeric(arg[3]); // position where energy = 0 = cutoff + double Umin = force->numeric(FLERR,arg[1]); // energy at minimum + double r0_one = force->numeric(FLERR,arg[2]); // position of minimum + double r1_one = force->numeric(FLERR,arg[3]); // position where energy = 0 = cutoff int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/USER-MISC/dihedral_cosine_shift_exp.cpp b/src/USER-MISC/dihedral_cosine_shift_exp.cpp index 0491f87c06..ea2c5e51e7 100644 --- a/src/USER-MISC/dihedral_cosine_shift_exp.cpp +++ b/src/USER-MISC/dihedral_cosine_shift_exp.cpp @@ -275,9 +275,9 @@ void DihedralCosineShiftExp::coeff(int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->ndihedraltypes,ilo,ihi); - double umin_ = force->numeric(arg[1]); - double theta0_ = force->numeric(arg[2]); - double a_ = force->numeric(arg[3]); + double umin_ = force->numeric(FLERR,arg[1]); + double theta0_ = force->numeric(FLERR,arg[2]); + double a_ = force->numeric(FLERR,arg[3]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/USER-MISC/dihedral_fourier.cpp b/src/USER-MISC/dihedral_fourier.cpp index be25a729d8..3ddf4cd246 100644 --- a/src/USER-MISC/dihedral_fourier.cpp +++ b/src/USER-MISC/dihedral_fourier.cpp @@ -310,7 +310,7 @@ void DihedralFourier::coeff(int narg, char **arg) double k_one; int multiplicity_one; double shift_one; - int nterms_one = force->inumeric(arg[1]); + int nterms_one = force->inumeric(FLERR,arg[1]); if (nterms_one < 1) error->all(FLERR,"Incorrect number of terms arg for dihedral coefficients"); @@ -328,9 +328,9 @@ void DihedralFourier::coeff(int narg, char **arg) sin_shift[i] = new double [nterms_one]; for (int j = 0; jnumeric(arg[offset+1]); - multiplicity_one = force->inumeric(arg[offset+2]); - shift_one = force->numeric(arg[offset+3]); + k_one = force->numeric(FLERR,arg[offset+1]); + multiplicity_one = force->inumeric(FLERR,arg[offset+2]); + shift_one = force->numeric(FLERR,arg[offset+3]); k[i][j] = k_one; multiplicity[i][j] = multiplicity_one; shift[i][j] = shift_one; diff --git a/src/USER-MISC/dihedral_nharmonic.cpp b/src/USER-MISC/dihedral_nharmonic.cpp index 5f5d69ec43..d06ef08a9f 100644 --- a/src/USER-MISC/dihedral_nharmonic.cpp +++ b/src/USER-MISC/dihedral_nharmonic.cpp @@ -272,7 +272,7 @@ void DihedralNHarmonic::coeff(int narg, char **arg) { if (narg < 4 ) error->all(FLERR,"Incorrect args for dihedral coefficients"); - int n = force->inumeric(arg[1]); + int n = force->inumeric(FLERR,arg[1]); if (narg != n + 2 ) error->all(FLERR,"Incorrect args for dihedral coefficients"); if (!allocated) allocate(); @@ -285,7 +285,7 @@ void DihedralNHarmonic::coeff(int narg, char **arg) a[i] = new double [n]; nterms[i] = n; for (int j = 0; j < n; j++ ) { - a[i][j] = force->numeric(arg[2+j]); + a[i][j] = force->numeric(FLERR,arg[2+j]); setflag[i] = 1; } count++; diff --git a/src/USER-MISC/dihedral_quadratic.cpp b/src/USER-MISC/dihedral_quadratic.cpp index 59a5dc1991..06391b7128 100644 --- a/src/USER-MISC/dihedral_quadratic.cpp +++ b/src/USER-MISC/dihedral_quadratic.cpp @@ -286,8 +286,8 @@ void DihedralQuadratic::coeff(int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->ndihedraltypes,ilo,ihi); - double k_one = force->numeric(arg[1]); - double phi0_one= force->numeric(arg[2]); + double k_one = force->numeric(FLERR,arg[1]); + double phi0_one= force->numeric(FLERR,arg[2]); // require k >= 0 if (k_one < 0.0) diff --git a/src/USER-MISC/dihedral_table.cpp b/src/USER-MISC/dihedral_table.cpp index 493efcd4a3..ce5d851ca3 100644 --- a/src/USER-MISC/dihedral_table.cpp +++ b/src/USER-MISC/dihedral_table.cpp @@ -731,7 +731,7 @@ void DihedralTable::settings(int narg, char **arg) else if (strcmp(arg[0],"spline") == 0) tabstyle = SPLINE; else error->all(FLERR,"Unknown table style in dihedral style table"); - tablength = force->inumeric(arg[1]); + tablength = force->inumeric(FLERR,arg[1]); if (tablength < 3) error->all(FLERR,"Illegal number of dihedral table entries"); // delete old tables, since cannot just change settings diff --git a/src/USER-MISC/improper_cossq.cpp b/src/USER-MISC/improper_cossq.cpp index 1614deaed1..36aeb61138 100644 --- a/src/USER-MISC/improper_cossq.cpp +++ b/src/USER-MISC/improper_cossq.cpp @@ -272,8 +272,8 @@ void ImproperCossq::coeff(int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->nimpropertypes,ilo,ihi); - double k_one = force->numeric(arg[1]); - double chi_one = force->numeric(arg[2]); + double k_one = force->numeric(FLERR,arg[1]); + double chi_one = force->numeric(FLERR,arg[2]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/USER-MISC/improper_fourier.cpp b/src/USER-MISC/improper_fourier.cpp index 4717052a4b..43944727ff 100644 --- a/src/USER-MISC/improper_fourier.cpp +++ b/src/USER-MISC/improper_fourier.cpp @@ -284,12 +284,12 @@ void ImproperFourier::coeff(int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->nimpropertypes,ilo,ihi); - double k_one = force->numeric(arg[1]); - double C0_one = force->numeric(arg[2]); - double C1_one = force->numeric(arg[3]); - double C2_one = force->numeric(arg[4]); + double k_one = force->numeric(FLERR,arg[1]); + double C0_one = force->numeric(FLERR,arg[2]); + double C1_one = force->numeric(FLERR,arg[3]); + double C2_one = force->numeric(FLERR,arg[4]); int all_one = 1; - if ( narg == 6 ) all_one = force->inumeric(arg[5]); + if ( narg == 6 ) all_one = force->inumeric(FLERR,arg[5]); // convert w0 from degrees to radians diff --git a/src/USER-MISC/improper_ring.cpp b/src/USER-MISC/improper_ring.cpp index 031821df82..ce011c7cad 100644 --- a/src/USER-MISC/improper_ring.cpp +++ b/src/USER-MISC/improper_ring.cpp @@ -294,8 +294,8 @@ void ImproperRing ::coeff(int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->nimpropertypes,ilo,ihi); - double k_one = force->numeric(arg[1]); - double chi_one = force->numeric(arg[2]); + double k_one = force->numeric(FLERR,arg[1]); + double chi_one = force->numeric(FLERR,arg[2]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/USER-MISC/pair_coul_diel.cpp b/src/USER-MISC/pair_coul_diel.cpp index 8fb4ef6372..7613201f20 100644 --- a/src/USER-MISC/pair_coul_diel.cpp +++ b/src/USER-MISC/pair_coul_diel.cpp @@ -161,7 +161,7 @@ void PairCoulDiel::settings(int narg, char **arg) { if (narg != 1) error->all(FLERR,"Illegal pair_style command"); - cut_global = force->numeric(arg[0]); + cut_global = force->numeric(FLERR,arg[0]); // reset cutoffs that have been explicitly set @@ -186,12 +186,12 @@ void PairCoulDiel::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - eps_s = force->numeric(arg[2]); - double rme_one =force->numeric(arg[3]); - double sigmae_one = force->numeric(arg[4]); + eps_s = force->numeric(FLERR,arg[2]); + double rme_one =force->numeric(FLERR,arg[3]); + double sigmae_one = force->numeric(FLERR,arg[4]); double cut_one = cut_global; - if (narg == 6) cut_one = force->numeric(arg[5]); + if (narg == 6) cut_one = force->numeric(FLERR,arg[5]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/USER-MISC/pair_gauss_cut.cpp b/src/USER-MISC/pair_gauss_cut.cpp index 06c2501110..e277f9865d 100644 --- a/src/USER-MISC/pair_gauss_cut.cpp +++ b/src/USER-MISC/pair_gauss_cut.cpp @@ -168,7 +168,7 @@ void PairGaussCut::settings(int narg, char **arg) { if (narg != 1) error->all(FLERR,"Illegal pair_style command"); - cut_global = force->numeric(arg[0]); + cut_global = force->numeric(FLERR,arg[0]); // reset cutoffs that have been explicitly set @@ -193,12 +193,12 @@ void PairGaussCut::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double hgauss_one = force->numeric(arg[2]); - double rmh_one = force->numeric(arg[3]); - double sigmah_one = force->numeric(arg[4]); + double hgauss_one = force->numeric(FLERR,arg[2]); + double rmh_one = force->numeric(FLERR,arg[3]); + double sigmah_one = force->numeric(FLERR,arg[4]); double cut_one = cut_global; - if (narg == 6) cut_one = force->numeric(arg[5]); + if (narg == 6) cut_one = force->numeric(FLERR,arg[5]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/USER-MISC/pair_list.cpp b/src/USER-MISC/pair_list.cpp index d23215a9b9..3b6f5c2d10 100644 --- a/src/USER-MISC/pair_list.cpp +++ b/src/USER-MISC/pair_list.cpp @@ -212,7 +212,7 @@ void PairList::settings(int narg, char **arg) if (narg < 2) error->all(FLERR,"Illegal pair_style command"); - cut_global = force->numeric(arg[1]); + cut_global = force->numeric(FLERR,arg[1]); if (narg > 2) { if (strcmp(arg[2],"nocheck") == 0) check_flag = 0; if (strcmp(arg[2],"check") == 0) check_flag = 1; @@ -267,12 +267,12 @@ void PairList::settings(int narg, char **arg) ptr = strtok(NULL," \t\n\r\f"); if ((ptr == NULL) || (*ptr == '#')) error->all(FLERR,"Incorrectly formatted harmonic pair parameters"); - par.parm.harm.k = force->numeric(ptr); + par.parm.harm.k = force->numeric(FLERR,ptr); ptr = strtok(NULL," \t\n\r\f"); if ((ptr == NULL) || (*ptr == '#')) error->all(FLERR,"Incorrectly formatted harmonic pair parameters"); - par.parm.harm.r0 = force->numeric(ptr); + par.parm.harm.r0 = force->numeric(FLERR,ptr); ++nharm; @@ -283,17 +283,17 @@ void PairList::settings(int narg, char **arg) ptr = strtok(NULL," \t\n\r\f"); if (!ptr) error->all(FLERR,"Incorrectly formatted morse pair parameters"); - par.parm.morse.d0 = force->numeric(ptr); + par.parm.morse.d0 = force->numeric(FLERR,ptr); ptr = strtok(NULL," \t\n\r\f"); if (!ptr) error->all(FLERR,"Incorrectly formatted morse pair parameters"); - par.parm.morse.alpha = force->numeric(ptr); + par.parm.morse.alpha = force->numeric(FLERR,ptr); ptr = strtok(NULL," \t\n\r\f"); if (!ptr) error->all(FLERR,"Incorrectly formatted morse pair parameters"); - par.parm.morse.r0 = force->numeric(ptr); + par.parm.morse.r0 = force->numeric(FLERR,ptr); ++nmorse; @@ -304,12 +304,12 @@ void PairList::settings(int narg, char **arg) ptr = strtok(NULL," \t\n\r\f"); if (!ptr) error->all(FLERR,"Incorrectly formatted 12-6 LJ pair parameters"); - par.parm.lj126.epsilon = force->numeric(ptr); + par.parm.lj126.epsilon = force->numeric(FLERR,ptr); ptr = strtok(NULL," \t\n\r\f"); if (!ptr) error->all(FLERR,"Incorrectly formatted 12-6 LJ pair parameters"); - par.parm.lj126.sigma = force->numeric(ptr); + par.parm.lj126.sigma = force->numeric(FLERR,ptr); ++nlj126; @@ -320,7 +320,7 @@ void PairList::settings(int narg, char **arg) // optional cutoff parameter. if not specified use global value ptr = strtok(NULL," \t\n\r\f"); if ((ptr != NULL) && (*ptr != '#')) { - double cut = force->numeric(ptr); + double cut = force->numeric(FLERR,ptr); par.cutsq = cut*cut; } else { par.cutsq = cut_global*cut_global; diff --git a/src/USER-MISC/pair_lj_sf.cpp b/src/USER-MISC/pair_lj_sf.cpp index 2e1c92c93f..ea4b91e67a 100644 --- a/src/USER-MISC/pair_lj_sf.cpp +++ b/src/USER-MISC/pair_lj_sf.cpp @@ -172,7 +172,7 @@ void PairLJShiftedForce::settings(int narg, char **arg) { if (narg != 1) error->all(FLERR,"Illegal pair_style command"); - cut_global = force->numeric(arg[0]); + cut_global = force->numeric(FLERR,arg[0]); if (cut_global <= 0.0) error->all(FLERR,"Illegal pair_style command"); @@ -201,11 +201,11 @@ void PairLJShiftedForce::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double epsilon_one = force->numeric(arg[2]); - double sigma_one = force->numeric(arg[3]); + double epsilon_one = force->numeric(FLERR,arg[2]); + double sigma_one = force->numeric(FLERR,arg[3]); double cut_one = cut_global; - if (narg == 5) cut_one = force->numeric(arg[4]); + if (narg == 5) cut_one = force->numeric(FLERR,arg[4]); if (cut_one <= 0.0) error->all(FLERR,"Incorrect args for pair coefficients"); diff --git a/src/USER-MISC/pair_lj_sf_dipole_sf.cpp b/src/USER-MISC/pair_lj_sf_dipole_sf.cpp index e395371b73..f81a0062a9 100755 --- a/src/USER-MISC/pair_lj_sf_dipole_sf.cpp +++ b/src/USER-MISC/pair_lj_sf_dipole_sf.cpp @@ -331,9 +331,9 @@ void PairLJSFDipoleSF::settings(int narg, char **arg) if (strcmp(update->unit_style,"electron") == 0) error->all(FLERR,"Cannot (yet) use 'electron' units with dipoles"); - cut_lj_global = force->numeric(arg[0]); + cut_lj_global = force->numeric(FLERR,arg[0]); if (narg == 1) cut_coul_global = cut_lj_global; - else cut_coul_global = force->numeric(arg[1]); + else cut_coul_global = force->numeric(FLERR,arg[1]); // reset cutoffs that have been explicitly set @@ -362,13 +362,13 @@ void PairLJSFDipoleSF::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double epsilon_one = force->numeric(arg[2]); - double sigma_one = force->numeric(arg[3]); + double epsilon_one = force->numeric(FLERR,arg[2]); + double sigma_one = force->numeric(FLERR,arg[3]); double cut_lj_one = cut_lj_global; double cut_coul_one = cut_coul_global; - if (narg >= 5) cut_coul_one = cut_lj_one = force->numeric(arg[4]); - if (narg == 6) cut_coul_one = force->numeric(arg[5]); + if (narg >= 5) cut_coul_one = cut_lj_one = force->numeric(FLERR,arg[4]); + if (narg == 6) cut_coul_one = force->numeric(FLERR,arg[5]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/USER-SPH/pair_sph_heatconduction.cpp b/src/USER-SPH/pair_sph_heatconduction.cpp index 5f2f3b9002..6590a0afde 100644 --- a/src/USER-SPH/pair_sph_heatconduction.cpp +++ b/src/USER-SPH/pair_sph_heatconduction.cpp @@ -175,8 +175,8 @@ void PairSPHHeatConduction::coeff(int narg, char **arg) { force->bounds(arg[0], atom->ntypes, ilo, ihi); force->bounds(arg[1], atom->ntypes, jlo, jhi); - double alpha_one = force->numeric(arg[2]); - double cut_one = force->numeric(arg[3]); + double alpha_one = force->numeric(FLERR,arg[2]); + double cut_one = force->numeric(FLERR,arg[3]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/USER-SPH/pair_sph_idealgas.cpp b/src/USER-SPH/pair_sph_idealgas.cpp index f18cceacd8..0336aa8025 100644 --- a/src/USER-SPH/pair_sph_idealgas.cpp +++ b/src/USER-SPH/pair_sph_idealgas.cpp @@ -217,8 +217,8 @@ void PairSPHIdealGas::coeff(int narg, char **arg) { force->bounds(arg[0], atom->ntypes, ilo, ihi); force->bounds(arg[1], atom->ntypes, jlo, jhi); - double viscosity_one = force->numeric(arg[2]); - double cut_one = force->numeric(arg[3]); + double viscosity_one = force->numeric(FLERR,arg[2]); + double cut_one = force->numeric(FLERR,arg[3]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/USER-SPH/pair_sph_lj.cpp b/src/USER-SPH/pair_sph_lj.cpp index e25e1857d8..c934f2b5de 100644 --- a/src/USER-SPH/pair_sph_lj.cpp +++ b/src/USER-SPH/pair_sph_lj.cpp @@ -225,8 +225,8 @@ void PairSPHLJ::coeff(int narg, char **arg) { force->bounds(arg[0], atom->ntypes, ilo, ihi); force->bounds(arg[1], atom->ntypes, jlo, jhi); - double viscosity_one = force->numeric(arg[2]); - double cut_one = force->numeric(arg[3]); + double viscosity_one = force->numeric(FLERR,arg[2]); + double cut_one = force->numeric(FLERR,arg[3]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/USER-SPH/pair_sph_rhosum.cpp b/src/USER-SPH/pair_sph_rhosum.cpp index 4e1a1e52da..e1a77c5d7a 100644 --- a/src/USER-SPH/pair_sph_rhosum.cpp +++ b/src/USER-SPH/pair_sph_rhosum.cpp @@ -229,7 +229,7 @@ void PairSPHRhoSum::settings(int narg, char **arg) { if (narg != 1) error->all(FLERR, "Illegal number of setting arguments for pair_style sph/rhosum"); - nstep = force->inumeric(arg[0]); + nstep = force->inumeric(FLERR,arg[0]); } /* ---------------------------------------------------------------------- @@ -246,7 +246,7 @@ void PairSPHRhoSum::coeff(int narg, char **arg) { force->bounds(arg[0], atom->ntypes, ilo, ihi); force->bounds(arg[1], atom->ntypes, jlo, jhi); - double cut_one = force->numeric(arg[2]); + double cut_one = force->numeric(FLERR,arg[2]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/USER-SPH/pair_sph_taitwater.cpp b/src/USER-SPH/pair_sph_taitwater.cpp index d709d4cc9b..f9c9bbc2b0 100644 --- a/src/USER-SPH/pair_sph_taitwater.cpp +++ b/src/USER-SPH/pair_sph_taitwater.cpp @@ -246,10 +246,10 @@ void PairSPHTaitwater::coeff(int narg, char **arg) { force->bounds(arg[0], atom->ntypes, ilo, ihi); force->bounds(arg[1], atom->ntypes, jlo, jhi); - double rho0_one = force->numeric(arg[2]); - double soundspeed_one = force->numeric(arg[3]); - double viscosity_one = force->numeric(arg[4]); - double cut_one = force->numeric(arg[5]); + double rho0_one = force->numeric(FLERR,arg[2]); + double soundspeed_one = force->numeric(FLERR,arg[3]); + double viscosity_one = force->numeric(FLERR,arg[4]); + double cut_one = force->numeric(FLERR,arg[5]); double B_one = soundspeed_one * soundspeed_one * rho0_one / 7.0; int count = 0; diff --git a/src/USER-SPH/pair_sph_taitwater_morris.cpp b/src/USER-SPH/pair_sph_taitwater_morris.cpp index 1a4dc70cf7..a6b89893f3 100644 --- a/src/USER-SPH/pair_sph_taitwater_morris.cpp +++ b/src/USER-SPH/pair_sph_taitwater_morris.cpp @@ -246,10 +246,10 @@ void PairSPHTaitwaterMorris::coeff(int narg, char **arg) { force->bounds(arg[0], atom->ntypes, ilo, ihi); force->bounds(arg[1], atom->ntypes, jlo, jhi); - double rho0_one = force->numeric(arg[2]); - double soundspeed_one = force->numeric(arg[3]); - double viscosity_one = force->numeric(arg[4]); - double cut_one = force->numeric(arg[5]); + double rho0_one = force->numeric(FLERR,arg[2]); + double soundspeed_one = force->numeric(FLERR,arg[3]); + double viscosity_one = force->numeric(FLERR,arg[4]); + double cut_one = force->numeric(FLERR,arg[5]); double B_one = soundspeed_one * soundspeed_one * rho0_one / 7.0; int count = 0; diff --git a/src/atom.cpp b/src/atom.cpp index 099a5098e6..6a3e869528 100644 --- a/src/atom.cpp +++ b/src/atom.cpp @@ -424,8 +424,8 @@ void Atom::modify_params(int narg, char **arg) iarg += 2; } else if (strcmp(arg[iarg],"sort") == 0) { if (iarg+3 > narg) error->all(FLERR,"Illegal atom_modify command"); - sortfreq = force->inumeric(arg[iarg+1]); - userbinsize = force->numeric(arg[iarg+2]); + sortfreq = force->inumeric(FLERR,arg[iarg+1]); + userbinsize = force->numeric(FLERR,arg[iarg+2]); if (sortfreq < 0 || userbinsize < 0.0) error->all(FLERR,"Illegal atom_modify command"); if (sortfreq >= 0 && firstgroupname) diff --git a/src/balance.cpp b/src/balance.cpp index 999a2e65fb..4638599f0a 100644 --- a/src/balance.cpp +++ b/src/balance.cpp @@ -114,7 +114,7 @@ void Balance::command(int narg, char **arg) user_xsplit[0] = 0.0; iarg++; for (int i = 1; i < procgrid[0]; i++) - user_xsplit[i] = force->numeric(arg[iarg++]); + user_xsplit[i] = force->numeric(FLERR,arg[iarg++]); user_xsplit[procgrid[0]] = 1.0; } } else if (strcmp(arg[iarg],"y") == 0) { @@ -132,7 +132,7 @@ void Balance::command(int narg, char **arg) user_ysplit[0] = 0.0; iarg++; for (int i = 1; i < procgrid[1]; i++) - user_ysplit[i] = force->numeric(arg[iarg++]); + user_ysplit[i] = force->numeric(FLERR,arg[iarg++]); user_ysplit[procgrid[1]] = 1.0; } } else if (strcmp(arg[iarg],"z") == 0) { @@ -150,7 +150,7 @@ void Balance::command(int narg, char **arg) user_zsplit[0] = 0.0; iarg++; for (int i = 1; i < procgrid[2]; i++) - user_zsplit[i] = force->numeric(arg[iarg++]); + user_zsplit[i] = force->numeric(FLERR,arg[iarg++]); user_zsplit[procgrid[2]] = 1.0; } diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp index 5035e0b826..6f11342a36 100644 --- a/src/fix_langevin.cpp +++ b/src/fix_langevin.cpp @@ -102,7 +102,7 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) : if (strcmp(arg[iarg],"angmom") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal fix langevin command"); if (strcmp(arg[iarg+1],"no") == 0) ascale = 0.0; - else ascale = force->numeric(arg[iarg+1]); + else ascale = force->numeric(FLERR,arg[iarg+1]); iarg += 2; } else if (strcmp(arg[iarg],"gjf") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal fix langevin command"); diff --git a/src/fix_restrain.cpp b/src/fix_restrain.cpp index e2f8bbf6f2..bd1d39f471 100644 --- a/src/fix_restrain.cpp +++ b/src/fix_restrain.cpp @@ -78,9 +78,9 @@ FixRestrain::FixRestrain(LAMMPS *lmp, int narg, char **arg) : rstyle[nrestrain] = BOND; ids[nrestrain][0] = atoi(arg[iarg+1]); ids[nrestrain][1] = atoi(arg[iarg+2]); - kstart[nrestrain] = force->numeric(arg[iarg+3]); - kstop[nrestrain] = force->numeric(arg[iarg+4]); - target[nrestrain] = force->numeric(arg[iarg+5]); + kstart[nrestrain] = force->numeric(FLERR,arg[iarg+3]); + kstop[nrestrain] = force->numeric(FLERR,arg[iarg+4]); + target[nrestrain] = force->numeric(FLERR,arg[iarg+5]); iarg += 6; } else if (strcmp(arg[iarg],"angle") == 0) { if (iarg+7 > narg) error->all(FLERR,"Illegal fix restrain command"); @@ -88,9 +88,9 @@ FixRestrain::FixRestrain(LAMMPS *lmp, int narg, char **arg) : ids[nrestrain][0] = atoi(arg[iarg+1]); ids[nrestrain][1] = atoi(arg[iarg+2]); ids[nrestrain][2] = atoi(arg[iarg+3]); - kstart[nrestrain] = force->numeric(arg[iarg+4]); - kstop[nrestrain] = force->numeric(arg[iarg+5]); - target[nrestrain] = force->numeric(arg[iarg+6]); + kstart[nrestrain] = force->numeric(FLERR,arg[iarg+4]); + kstop[nrestrain] = force->numeric(FLERR,arg[iarg+5]); + target[nrestrain] = force->numeric(FLERR,arg[iarg+6]); target[nrestrain] *= MY_PI / 180.0; iarg += 7; } else if (strcmp(arg[iarg],"dihedral") == 0) { @@ -100,9 +100,9 @@ FixRestrain::FixRestrain(LAMMPS *lmp, int narg, char **arg) : ids[nrestrain][1] = atoi(arg[iarg+2]); ids[nrestrain][2] = atoi(arg[iarg+3]); ids[nrestrain][3] = atoi(arg[iarg+4]); - kstart[nrestrain] = force->numeric(arg[iarg+5]); - kstop[nrestrain] = force->numeric(arg[iarg+6]); - target[nrestrain] = force->numeric(arg[iarg+7]); + kstart[nrestrain] = force->numeric(FLERR,arg[iarg+5]); + kstop[nrestrain] = force->numeric(FLERR,arg[iarg+6]); + target[nrestrain] = force->numeric(FLERR,arg[iarg+7]); target[nrestrain] *= MY_PI / 180.0; cos_target[nrestrain] = cos(target[nrestrain]); sin_target[nrestrain] = sin(target[nrestrain]); diff --git a/src/force.cpp b/src/force.cpp index 43ef2cf8e9..096f4ef753 100644 --- a/src/force.cpp +++ b/src/force.cpp @@ -669,17 +669,18 @@ void Force::bounds(char *str, int nmax, int &nlo, int &nhi) /* ---------------------------------------------------------------------- read a floating point value from a string generate an error if not a legitimate floating point value + called by various commands to check validity of their arguments ------------------------------------------------------------------------- */ -double Force::numeric(char *str) +double Force::numeric(const char *file, int line, char *str) { int n = strlen(str); for (int i = 0; i < n; i++) { if (isdigit(str[i])) continue; if (str[i] == '-' || str[i] == '+' || str[i] == '.') continue; if (str[i] == 'e' || str[i] == 'E') continue; - error->all(FLERR,"Expected floating point parameter in " - "input script or data file"); + error->all(file,line,"Expected floating point parameter " + "in input script or data file"); } return atof(str); @@ -688,14 +689,16 @@ double Force::numeric(char *str) /* ---------------------------------------------------------------------- read an integer value from a string generate an error if not a legitimate integer value + called by various commands to check validity of their arguments ------------------------------------------------------------------------- */ -int Force::inumeric(char *str) +int Force::inumeric(const char *file, int line, char *str) { int n = strlen(str); for (int i = 0; i < n; i++) { if (isdigit(str[i]) || str[i] == '-' || str[i] == '+') continue; - error->all(FLERR,"Expected integer parameter in input script or data file"); + error->all(file,line, + "Expected integer parameter in input script or data file"); } return atoi(str); diff --git a/src/force.h b/src/force.h index 0a84cd869b..d7165e9f06 100644 --- a/src/force.h +++ b/src/force.h @@ -95,8 +95,8 @@ class Force : protected Pointers { void set_special(int, char **); void bounds(char *, int, int &, int &); - double numeric(char *); - int inumeric(char *); + double numeric(const char *, int, char *); + int inumeric(const char *, int, char *); bigint memory_usage(); }; diff --git a/src/lattice.cpp b/src/lattice.cpp index 4fcba7cbf9..ab184a04f7 100644 --- a/src/lattice.cpp +++ b/src/lattice.cpp @@ -53,7 +53,7 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp) if (style == NONE) { if (narg != 2) error->all(FLERR,"Illegal lattice command"); - xlattice = ylattice = zlattice = atof(arg[1]); + xlattice = ylattice = zlattice = force->numeric(FLERR,arg[1]); if (xlattice <= 0.0) error->all(FLERR,"Illegal lattice command"); return; } @@ -75,7 +75,7 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp) // scale = conversion factor between lattice and box units if (narg < 2) error->all(FLERR,"Illegal lattice command"); - scale = atof(arg[1]); + scale = force->numeric(FLERR,arg[1]); if (scale <= 0.0) error->all(FLERR,"Illegal lattice command"); // set basis atoms for each style @@ -142,9 +142,9 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp) while (iarg < narg) { if (strcmp(arg[iarg],"origin") == 0) { if (iarg+4 > narg) error->all(FLERR,"Illegal lattice command"); - origin[0] = atof(arg[iarg+1]); - origin[1] = atof(arg[iarg+2]); - origin[2] = atof(arg[iarg+3]); + origin[0] = force->numeric(FLERR,arg[iarg+1]); + origin[1] = force->numeric(FLERR,arg[iarg+2]); + origin[2] = force->numeric(FLERR,arg[iarg+3]); if (origin[0] < 0.0 || origin[0] >= 1.0 || origin[1] < 0.0 || origin[1] >= 1.0 || origin[2] < 0.0 || origin[2] >= 1.0) @@ -162,17 +162,17 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp) if (dim == 0) orient = orientx; else if (dim == 1) orient = orienty; else if (dim == 2) orient = orientz; - orient[0] = force->inumeric(arg[iarg+2]); - orient[1] = force->inumeric(arg[iarg+3]); - orient[2] = force->inumeric(arg[iarg+4]); + orient[0] = force->inumeric(FLERR,arg[iarg+2]); + orient[1] = force->inumeric(FLERR,arg[iarg+3]); + orient[2] = force->inumeric(FLERR,arg[iarg+4]); iarg += 5; } else if (strcmp(arg[iarg],"spacing") == 0) { if (iarg+4 > narg) error->all(FLERR,"Illegal lattice command"); spaceflag = 1; - xlattice = atof(arg[iarg+1]); - ylattice = atof(arg[iarg+2]); - zlattice = atof(arg[iarg+3]); + xlattice = force->numeric(FLERR,arg[iarg+1]); + ylattice = force->numeric(FLERR,arg[iarg+2]); + zlattice = force->numeric(FLERR,arg[iarg+3]); iarg += 4; } else if (strcmp(arg[iarg],"a1") == 0) { @@ -180,27 +180,27 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp) if (style != CUSTOM) error->all(FLERR, "Invalid option in lattice command for non-custom style"); - a1[0] = atof(arg[iarg+1]); - a1[1] = atof(arg[iarg+2]); - a1[2] = atof(arg[iarg+3]); + a1[0] = force->numeric(FLERR,arg[iarg+1]); + a1[1] = force->numeric(FLERR,arg[iarg+2]); + a1[2] = force->numeric(FLERR,arg[iarg+3]); iarg += 4; } else if (strcmp(arg[iarg],"a2") == 0) { if (iarg+4 > narg) error->all(FLERR,"Illegal lattice command"); if (style != CUSTOM) error->all(FLERR, "Invalid option in lattice command for non-custom style"); - a2[0] = atof(arg[iarg+1]); - a2[1] = atof(arg[iarg+2]); - a2[2] = atof(arg[iarg+3]); + a2[0] = force->numeric(FLERR,arg[iarg+1]); + a2[1] = force->numeric(FLERR,arg[iarg+2]); + a2[2] = force->numeric(FLERR,arg[iarg+3]); iarg += 4; } else if (strcmp(arg[iarg],"a3") == 0) { if (iarg+4 > narg) error->all(FLERR,"Illegal lattice command"); if (style != CUSTOM) error->all(FLERR, "Invalid option in lattice command for non-custom style"); - a3[0] = atof(arg[iarg+1]); - a3[1] = atof(arg[iarg+2]); - a3[2] = atof(arg[iarg+3]); + a3[0] = force->numeric(FLERR,arg[iarg+1]); + a3[1] = force->numeric(FLERR,arg[iarg+2]); + a3[2] = force->numeric(FLERR,arg[iarg+3]); iarg += 4; } else if (strcmp(arg[iarg],"basis") == 0) { @@ -208,9 +208,9 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp) if (style != CUSTOM) error->all(FLERR, "Invalid option in lattice command for non-custom style"); - double x = atof(arg[iarg+1]); - double y = atof(arg[iarg+2]); - double z = atof(arg[iarg+3]); + double x = force->numeric(FLERR,arg[iarg+1]); + double y = force->numeric(FLERR,arg[iarg+2]); + double z = force->numeric(FLERR,arg[iarg+3]); if (x < 0.0 || x >= 1.0 || y < 0.0 || y >= 1.0 || z < 0.0 || z >= 1.0) error->all(FLERR,"Illegal lattice command"); add_basis(x,y,z); diff --git a/src/pair_born.cpp b/src/pair_born.cpp index cb54bf3855..289661e032 100644 --- a/src/pair_born.cpp +++ b/src/pair_born.cpp @@ -200,15 +200,15 @@ void PairBorn::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double a_one = force->numeric(arg[2]); - double rho_one = force->numeric(arg[3]); - double sigma_one = force->numeric(arg[4]); + double a_one = force->numeric(FLERR,arg[2]); + double rho_one = force->numeric(FLERR,arg[3]); + double sigma_one = force->numeric(FLERR,arg[4]); if (rho_one <= 0) error->all(FLERR,"Incorrect args for pair coefficients"); - double c_one = force->numeric(arg[5]); - double d_one = force->numeric(arg[6]); + double c_one = force->numeric(FLERR,arg[5]); + double d_one = force->numeric(FLERR,arg[6]); double cut_one = cut_global; - if (narg == 8) cut_one = force->numeric(arg[7]); + if (narg == 8) cut_one = force->numeric(FLERR,arg[7]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/pair_born_coul_wolf.cpp b/src/pair_born_coul_wolf.cpp index 33ff284d76..5ed0fca429 100644 --- a/src/pair_born_coul_wolf.cpp +++ b/src/pair_born_coul_wolf.cpp @@ -218,10 +218,10 @@ void PairBornCoulWolf::settings(int narg, char **arg) { if (narg < 2 || narg > 3) error->all(FLERR,"Illegal pair_style command"); - alf = force->numeric(arg[0]); - cut_lj_global = force->numeric(arg[1]); + alf = force->numeric(FLERR,arg[0]); + cut_lj_global = force->numeric(FLERR,arg[1]); if (narg == 2) cut_coul = cut_lj_global; - else cut_coul = force->numeric(arg[2]); + else cut_coul = force->numeric(FLERR,arg[2]); if (allocated) { int i,j; @@ -245,15 +245,15 @@ void PairBornCoulWolf::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double a_one = force->numeric(arg[2]); - double rho_one = force->numeric(arg[3]); - double sigma_one = force->numeric(arg[4]); + double a_one = force->numeric(FLERR,arg[2]); + double rho_one = force->numeric(FLERR,arg[3]); + double sigma_one = force->numeric(FLERR,arg[4]); if (rho_one <= 0) error->all(FLERR,"Incorrect args for pair coefficients"); - double c_one = force->numeric(arg[5]); - double d_one = force->numeric(arg[6]); + double c_one = force->numeric(FLERR,arg[5]); + double d_one = force->numeric(FLERR,arg[6]); double cut_lj_one = cut_lj_global; - if (narg == 8) cut_lj_one = force->numeric(arg[7]); + if (narg == 8) cut_lj_one = force->numeric(FLERR,arg[7]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/pair_buck.cpp b/src/pair_buck.cpp index 056a2b4f87..b53e3415b3 100644 --- a/src/pair_buck.cpp +++ b/src/pair_buck.cpp @@ -164,7 +164,7 @@ void PairBuck::settings(int narg, char **arg) { if (narg != 1) error->all(FLERR,"Illegal pair_style command"); - cut_global = force->numeric(arg[0]); + cut_global = force->numeric(FLERR,arg[0]); // reset cutoffs that have been explicitly set @@ -189,13 +189,13 @@ void PairBuck::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double a_one = force->numeric(arg[2]); - double rho_one = force->numeric(arg[3]); + double a_one = force->numeric(FLERR,arg[2]); + double rho_one = force->numeric(FLERR,arg[3]); if (rho_one <= 0) error->all(FLERR,"Incorrect args for pair coefficients"); - double c_one = force->numeric(arg[4]); + double c_one = force->numeric(FLERR,arg[4]); double cut_one = cut_global; - if (narg == 6) cut_one = force->numeric(arg[5]); + if (narg == 6) cut_one = force->numeric(FLERR,arg[5]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/pair_buck_coul_cut.cpp b/src/pair_buck_coul_cut.cpp index bd77c41b61..45226eed72 100644 --- a/src/pair_buck_coul_cut.cpp +++ b/src/pair_buck_coul_cut.cpp @@ -193,9 +193,9 @@ void PairBuckCoulCut::settings(int narg, char **arg) { if (narg < 1 || narg > 2) error->all(FLERR,"Illegal pair_style command"); - cut_lj_global = force->numeric(arg[0]); + cut_lj_global = force->numeric(FLERR,arg[0]); if (narg == 1) cut_coul_global = cut_lj_global; - else cut_coul_global = force->numeric(arg[1]); + else cut_coul_global = force->numeric(FLERR,arg[1]); // reset cutoffs that have been explicitly set @@ -223,15 +223,15 @@ void PairBuckCoulCut::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double a_one = force->numeric(arg[2]); - double rho_one = force->numeric(arg[3]); + double a_one = force->numeric(FLERR,arg[2]); + double rho_one = force->numeric(FLERR,arg[3]); if (rho_one <= 0) error->all(FLERR,"Incorrect args for pair coefficients"); - double c_one = force->numeric(arg[4]); + double c_one = force->numeric(FLERR,arg[4]); double cut_lj_one = cut_lj_global; double cut_coul_one = cut_coul_global; - if (narg >= 6) cut_coul_one = cut_lj_one = force->numeric(arg[5]); - if (narg == 7) cut_coul_one = force->numeric(arg[6]); + if (narg >= 6) cut_coul_one = cut_lj_one = force->numeric(FLERR,arg[5]); + if (narg == 7) cut_coul_one = force->numeric(FLERR,arg[6]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/pair_coul_cut.cpp b/src/pair_coul_cut.cpp index 2e4313f788..cd893a0d97 100644 --- a/src/pair_coul_cut.cpp +++ b/src/pair_coul_cut.cpp @@ -148,7 +148,7 @@ void PairCoulCut::settings(int narg, char **arg) { if (narg != 1) error->all(FLERR,"Illegal pair_style command"); - cut_global = force->numeric(arg[0]); + cut_global = force->numeric(FLERR,arg[0]); // reset cutoffs that have been explicitly set @@ -175,7 +175,7 @@ void PairCoulCut::coeff(int narg, char **arg) force->bounds(arg[1],atom->ntypes,jlo,jhi); double cut_one = cut_global; - if (narg == 3) cut_one = force->numeric(arg[2]); + if (narg == 3) cut_one = force->numeric(FLERR,arg[2]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/pair_coul_debye.cpp b/src/pair_coul_debye.cpp index 81d8a9e905..150ab12fd1 100644 --- a/src/pair_coul_debye.cpp +++ b/src/pair_coul_debye.cpp @@ -116,8 +116,8 @@ void PairCoulDebye::settings(int narg, char **arg) { if (narg != 2) error->all(FLERR,"Illegal pair_style command"); - kappa = force->numeric(arg[0]); - cut_global = force->numeric(arg[1]); + kappa = force->numeric(FLERR,arg[0]); + cut_global = force->numeric(FLERR,arg[1]); // reset cutoffs that have been explicitly set diff --git a/src/pair_coul_dsf.cpp b/src/pair_coul_dsf.cpp index 85700f81f8..5cb156ea8d 100644 --- a/src/pair_coul_dsf.cpp +++ b/src/pair_coul_dsf.cpp @@ -174,8 +174,8 @@ void PairCoulDSF::settings(int narg, char **arg) { if (narg != 2) error->all(FLERR,"Illegal pair_style command"); - alpha = force->numeric(arg[0]); - cut_coul = force->numeric(arg[1]); + alpha = force->numeric(FLERR,arg[0]); + cut_coul = force->numeric(FLERR,arg[1]); } /* ---------------------------------------------------------------------- diff --git a/src/pair_coul_wolf.cpp b/src/pair_coul_wolf.cpp index 8cf821c2d7..81dd9a43e4 100644 --- a/src/pair_coul_wolf.cpp +++ b/src/pair_coul_wolf.cpp @@ -177,8 +177,8 @@ void PairCoulWolf::settings(int narg, char **arg) { if (narg != 2) error->all(FLERR,"Illegal pair_style command"); - alf = force->numeric(arg[0]); - cut_coul = force->numeric(arg[1]); + alf = force->numeric(FLERR,arg[0]); + cut_coul = force->numeric(FLERR,arg[1]); } /* ---------------------------------------------------------------------- diff --git a/src/pair_dpd.cpp b/src/pair_dpd.cpp index 04f216ec85..a30491743d 100644 --- a/src/pair_dpd.cpp +++ b/src/pair_dpd.cpp @@ -187,9 +187,9 @@ void PairDPD::settings(int narg, char **arg) { if (narg != 3) error->all(FLERR,"Illegal pair_style command"); - temperature = force->numeric(arg[0]); - cut_global = force->numeric(arg[1]); - seed = force->inumeric(arg[2]); + temperature = force->numeric(FLERR,arg[0]); + cut_global = force->numeric(FLERR,arg[1]); + seed = force->inumeric(FLERR,arg[2]); // initialize Marsaglia RNG with processor-unique seed @@ -220,11 +220,11 @@ void PairDPD::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double a0_one = force->numeric(arg[2]); - double gamma_one = force->numeric(arg[3]); + double a0_one = force->numeric(FLERR,arg[2]); + double gamma_one = force->numeric(FLERR,arg[3]); double cut_one = cut_global; - if (narg == 5) cut_one = force->numeric(arg[4]); + if (narg == 5) cut_one = force->numeric(FLERR,arg[4]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/pair_dpd_tstat.cpp b/src/pair_dpd_tstat.cpp index e09d332c8e..f3f7ecc1ca 100644 --- a/src/pair_dpd_tstat.cpp +++ b/src/pair_dpd_tstat.cpp @@ -140,10 +140,10 @@ void PairDPDTstat::settings(int narg, char **arg) { if (narg != 4) error->all(FLERR,"Illegal pair_style command"); - t_start = force->numeric(arg[0]); - t_stop = force->numeric(arg[1]); - cut_global = force->numeric(arg[2]); - seed = force->inumeric(arg[3]); + t_start = force->numeric(FLERR,arg[0]); + t_stop = force->numeric(FLERR,arg[1]); + cut_global = force->numeric(FLERR,arg[2]); + seed = force->inumeric(FLERR,arg[3]); temperature = t_start; @@ -178,10 +178,10 @@ void PairDPDTstat::coeff(int narg, char **arg) force->bounds(arg[1],atom->ntypes,jlo,jhi); double a0_one = 0.0; - double gamma_one = force->numeric(arg[2]); + double gamma_one = force->numeric(FLERR,arg[2]); double cut_one = cut_global; - if (narg == 4) cut_one = force->numeric(arg[3]); + if (narg == 4) cut_one = force->numeric(FLERR,arg[3]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/pair_lj96_cut.cpp b/src/pair_lj96_cut.cpp index 1a845a3511..907a74efc5 100644 --- a/src/pair_lj96_cut.cpp +++ b/src/pair_lj96_cut.cpp @@ -434,7 +434,7 @@ void PairLJ96Cut::settings(int narg, char **arg) { if (narg != 1) error->all(FLERR,"Illegal pair_style command"); - cut_global = force->numeric(arg[0]); + cut_global = force->numeric(FLERR,arg[0]); // reset cutoffs that have been explicitly set diff --git a/src/pair_lj_cubic.cpp b/src/pair_lj_cubic.cpp index 2fd224239d..87c774c690 100644 --- a/src/pair_lj_cubic.cpp +++ b/src/pair_lj_cubic.cpp @@ -203,8 +203,8 @@ void PairLJCubic::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double epsilon_one = force->numeric(arg[2]); - double sigma_one = force->numeric(arg[3]); + double epsilon_one = force->numeric(FLERR,arg[2]); + double sigma_one = force->numeric(FLERR,arg[3]); double rmin = sigma_one*RT6TWO; int count = 0; diff --git a/src/pair_lj_cut.cpp b/src/pair_lj_cut.cpp index 38a8261996..8e4219c53d 100644 --- a/src/pair_lj_cut.cpp +++ b/src/pair_lj_cut.cpp @@ -429,7 +429,7 @@ void PairLJCut::settings(int narg, char **arg) { if (narg != 1) error->all(FLERR,"Illegal pair_style command"); - cut_global = force->numeric(arg[0]); + cut_global = force->numeric(FLERR,arg[0]); // reset cutoffs that have been explicitly set @@ -455,11 +455,11 @@ void PairLJCut::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double epsilon_one = force->numeric(arg[2]); - double sigma_one = force->numeric(arg[3]); + double epsilon_one = force->numeric(FLERR,arg[2]); + double sigma_one = force->numeric(FLERR,arg[3]); double cut_one = cut_global; - if (narg == 5) cut_one = force->numeric(arg[4]); + if (narg == 5) cut_one = force->numeric(FLERR,arg[4]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/pair_lj_cut_coul_cut.cpp b/src/pair_lj_cut_coul_cut.cpp index cebae3d975..98eaecf63e 100644 --- a/src/pair_lj_cut_coul_cut.cpp +++ b/src/pair_lj_cut_coul_cut.cpp @@ -186,9 +186,9 @@ void PairLJCutCoulCut::settings(int narg, char **arg) { if (narg < 1 || narg > 2) error->all(FLERR,"Illegal pair_style command"); - cut_lj_global = force->numeric(arg[0]); + cut_lj_global = force->numeric(FLERR,arg[0]); if (narg == 1) cut_coul_global = cut_lj_global; - else cut_coul_global = force->numeric(arg[1]); + else cut_coul_global = force->numeric(FLERR,arg[1]); // reset cutoffs that have been explicitly set @@ -217,13 +217,13 @@ void PairLJCutCoulCut::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double epsilon_one = force->numeric(arg[2]); - double sigma_one = force->numeric(arg[3]); + double epsilon_one = force->numeric(FLERR,arg[2]); + double sigma_one = force->numeric(FLERR,arg[3]); double cut_lj_one = cut_lj_global; double cut_coul_one = cut_coul_global; - if (narg >= 5) cut_coul_one = cut_lj_one = force->numeric(arg[4]); - if (narg == 6) cut_coul_one = force->numeric(arg[5]); + if (narg >= 5) cut_coul_one = cut_lj_one = force->numeric(FLERR,arg[4]); + if (narg == 6) cut_coul_one = force->numeric(FLERR,arg[5]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/pair_lj_cut_coul_debye.cpp b/src/pair_lj_cut_coul_debye.cpp index 7a892ad7f7..44f2b395b2 100644 --- a/src/pair_lj_cut_coul_debye.cpp +++ b/src/pair_lj_cut_coul_debye.cpp @@ -133,10 +133,10 @@ void PairLJCutCoulDebye::settings(int narg, char **arg) { if (narg < 2 || narg > 3) error->all(FLERR,"Illegal pair_style command"); - kappa = force->numeric(arg[0]); - cut_lj_global = force->numeric(arg[1]); + kappa = force->numeric(FLERR,arg[0]); + cut_lj_global = force->numeric(FLERR,arg[1]); if (narg == 2) cut_coul_global = cut_lj_global; - else cut_coul_global = force->numeric(arg[2]); + else cut_coul_global = force->numeric(FLERR,arg[2]); // reset cutoffs that were previously set from data file diff --git a/src/pair_lj_cut_coul_dsf.cpp b/src/pair_lj_cut_coul_dsf.cpp index 4f89a14ddc..63ec7b002b 100644 --- a/src/pair_lj_cut_coul_dsf.cpp +++ b/src/pair_lj_cut_coul_dsf.cpp @@ -207,9 +207,9 @@ void PairLJCutCoulDSF::settings(int narg, char **arg) { if (narg != 3) error->all(FLERR,"Illegal pair_style command"); - alpha = force->numeric(arg[0]); - cut_lj_global = force->numeric(arg[1]); - cut_coul = force->numeric(arg[2]); + alpha = force->numeric(FLERR,arg[0]); + cut_lj_global = force->numeric(FLERR,arg[1]); + cut_coul = force->numeric(FLERR,arg[2]); // reset cutoffs that have been explicitly set @@ -236,11 +236,11 @@ void PairLJCutCoulDSF::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double epsilon_one = force->numeric(arg[2]); - double sigma_one = force->numeric(arg[3]); + double epsilon_one = force->numeric(FLERR,arg[2]); + double sigma_one = force->numeric(FLERR,arg[3]); double cut_lj_one = cut_lj_global; - if (narg == 5) cut_lj_one = force->numeric(arg[4]); + if (narg == 5) cut_lj_one = force->numeric(FLERR,arg[4]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/pair_lj_expand.cpp b/src/pair_lj_expand.cpp index 6b0175f7bf..02e148fe4e 100644 --- a/src/pair_lj_expand.cpp +++ b/src/pair_lj_expand.cpp @@ -170,7 +170,7 @@ void PairLJExpand::settings(int narg, char **arg) { if (narg != 1) error->all(FLERR,"Illegal pair_style command"); - cut_global = force->numeric(arg[0]); + cut_global = force->numeric(FLERR,arg[0]); // reset cutoffs that have been explicitly set @@ -195,12 +195,12 @@ void PairLJExpand::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double epsilon_one = force->numeric(arg[2]); - double sigma_one = force->numeric(arg[3]); - double shift_one = force->numeric(arg[4]); + double epsilon_one = force->numeric(FLERR,arg[2]); + double sigma_one = force->numeric(FLERR,arg[3]); + double shift_one = force->numeric(FLERR,arg[4]); double cut_one = cut_global; - if (narg == 6) cut_one = force->numeric(arg[5]); + if (narg == 6) cut_one = force->numeric(FLERR,arg[5]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/pair_lj_gromacs.cpp b/src/pair_lj_gromacs.cpp index f62e2e879a..c2d96abd4b 100644 --- a/src/pair_lj_gromacs.cpp +++ b/src/pair_lj_gromacs.cpp @@ -188,8 +188,8 @@ void PairLJGromacs::settings(int narg, char **arg) { if (narg != 2) error->all(FLERR,"Illegal pair_style command"); - cut_inner_global = force->numeric(arg[0]); - cut_global = force->numeric(arg[1]); + cut_inner_global = force->numeric(FLERR,arg[0]); + cut_global = force->numeric(FLERR,arg[1]); if (cut_inner_global <= 0.0 || cut_inner_global > cut_global) error->all(FLERR,"Illegal pair_style command"); @@ -221,14 +221,14 @@ void PairLJGromacs::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double epsilon_one = force->numeric(arg[2]); - double sigma_one = force->numeric(arg[3]); + double epsilon_one = force->numeric(FLERR,arg[2]); + double sigma_one = force->numeric(FLERR,arg[3]); double cut_inner_one = cut_inner_global; double cut_one = cut_global; if (narg == 6) { - cut_inner_one = force->numeric(arg[4]); - cut_one = force->numeric(arg[5]); + cut_inner_one = force->numeric(FLERR,arg[4]); + cut_one = force->numeric(FLERR,arg[5]); } if (cut_inner_one <= 0.0 || cut_inner_one > cut_one) diff --git a/src/pair_lj_gromacs_coul_gromacs.cpp b/src/pair_lj_gromacs_coul_gromacs.cpp index 7f973708e3..c5d3bc580d 100644 --- a/src/pair_lj_gromacs_coul_gromacs.cpp +++ b/src/pair_lj_gromacs_coul_gromacs.cpp @@ -216,14 +216,14 @@ void PairLJGromacsCoulGromacs::settings(int narg, char **arg) if (narg != 2 && narg != 4) error->all(FLERR,"Illegal pair_style command"); - cut_lj_inner = force->numeric(arg[0]); - cut_lj = force->numeric(arg[1]); + cut_lj_inner = force->numeric(FLERR,arg[0]); + cut_lj = force->numeric(FLERR,arg[1]); if (narg == 2) { cut_coul_inner = cut_lj_inner; cut_coul = cut_lj; } else { - cut_coul_inner = force->numeric(arg[2]); - cut_coul = force->numeric(arg[3]); + cut_coul_inner = force->numeric(FLERR,arg[2]); + cut_coul = force->numeric(FLERR,arg[3]); } if (cut_lj_inner <= 0.0 || cut_coul_inner < 0.0) @@ -245,8 +245,8 @@ void PairLJGromacsCoulGromacs::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double epsilon_one = force->numeric(arg[2]); - double sigma_one = force->numeric(arg[3]); + double epsilon_one = force->numeric(FLERR,arg[2]); + double sigma_one = force->numeric(FLERR,arg[3]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/pair_lj_smooth.cpp b/src/pair_lj_smooth.cpp index 3465c3ca19..b75d3ed002 100644 --- a/src/pair_lj_smooth.cpp +++ b/src/pair_lj_smooth.cpp @@ -192,8 +192,8 @@ void PairLJSmooth::settings(int narg, char **arg) { if (narg != 2) error->all(FLERR,"Illegal pair_style command"); - cut_inner_global = force->numeric(arg[0]); - cut_global = force->numeric(arg[1]); + cut_inner_global = force->numeric(FLERR,arg[0]); + cut_global = force->numeric(FLERR,arg[1]); if (cut_inner_global <= 0.0 || cut_inner_global > cut_global) error->all(FLERR,"Illegal pair_style command"); @@ -225,14 +225,14 @@ void PairLJSmooth::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double epsilon_one = force->numeric(arg[2]); - double sigma_one = force->numeric(arg[3]); + double epsilon_one = force->numeric(FLERR,arg[2]); + double sigma_one = force->numeric(FLERR,arg[3]); double cut_inner_one = cut_inner_global; double cut_one = cut_global; if (narg == 6) { - cut_inner_one = force->numeric(arg[4]); - cut_one = force->numeric(arg[5]); + cut_inner_one = force->numeric(FLERR,arg[4]); + cut_one = force->numeric(FLERR,arg[5]); } if (cut_inner_one <= 0.0 || cut_inner_one > cut_one) diff --git a/src/pair_mie_cut.cpp b/src/pair_mie_cut.cpp index 6ae35c5204..7cb59b013f 100644 --- a/src/pair_mie_cut.cpp +++ b/src/pair_mie_cut.cpp @@ -440,7 +440,7 @@ void PairMIECut::settings(int narg, char **arg) { if (narg != 1) error->all(FLERR,"Illegal pair_style command"); - cut_global = force->numeric(arg[0]); + cut_global = force->numeric(FLERR,arg[0]); // reset cutoffs that have been explicitly set @@ -466,13 +466,13 @@ void PairMIECut::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double epsilon_one = force->numeric(arg[2]); - double sigma_one = force->numeric(arg[3]); - double gamR_one = force->numeric(arg[4]); - double gamA_one = force->numeric(arg[5]); + double epsilon_one = force->numeric(FLERR,arg[2]); + double sigma_one = force->numeric(FLERR,arg[3]); + double gamR_one = force->numeric(FLERR,arg[4]); + double gamA_one = force->numeric(FLERR,arg[5]); double cut_one = cut_global; - if (narg == 7) cut_one = force->numeric(arg[6]); + if (narg == 7) cut_one = force->numeric(FLERR,arg[6]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/pair_morse.cpp b/src/pair_morse.cpp index 080f19fe5e..21675470ba 100644 --- a/src/pair_morse.cpp +++ b/src/pair_morse.cpp @@ -154,7 +154,7 @@ void PairMorse::settings(int narg, char **arg) { if (narg != 1) error->all(FLERR,"Illegal pair_style command"); - cut_global = force->numeric(arg[0]); + cut_global = force->numeric(FLERR,arg[0]); // reset cutoffs that have been explicitly set @@ -179,12 +179,12 @@ void PairMorse::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double d0_one = force->numeric(arg[2]); - double alpha_one = force->numeric(arg[3]); - double r0_one = force->numeric(arg[4]); + double d0_one = force->numeric(FLERR,arg[2]); + double alpha_one = force->numeric(FLERR,arg[3]); + double r0_one = force->numeric(FLERR,arg[4]); double cut_one = cut_global; - if (narg == 6) cut_one = force->numeric(arg[5]); + if (narg == 6) cut_one = force->numeric(FLERR,arg[5]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/pair_soft.cpp b/src/pair_soft.cpp index 5782b20e05..a7d36416d4 100644 --- a/src/pair_soft.cpp +++ b/src/pair_soft.cpp @@ -148,7 +148,7 @@ void PairSoft::settings(int narg, char **arg) { if (narg != 1) error->all(FLERR,"Illegal pair_style command"); - cut_global = force->numeric(arg[0]); + cut_global = force->numeric(FLERR,arg[0]); // reset cutoffs that have been explicitly set @@ -174,10 +174,10 @@ void PairSoft::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double prefactor_one = force->numeric(arg[2]); + double prefactor_one = force->numeric(FLERR,arg[2]); double cut_one = cut_global; - if (narg == 4) cut_one = force->numeric(arg[3]); + if (narg == 4) cut_one = force->numeric(FLERR,arg[3]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/pair_table.cpp b/src/pair_table.cpp index 9d7d806028..13600a047a 100644 --- a/src/pair_table.cpp +++ b/src/pair_table.cpp @@ -206,7 +206,7 @@ void PairTable::settings(int narg, char **arg) else if (strcmp(arg[0],"bitmap") == 0) tabstyle = BITMAP; else error->all(FLERR,"Unknown table style in pair_style command"); - tablength = force->inumeric(arg[1]); + tablength = force->inumeric(FLERR,arg[1]); if (tablength < 2) error->all(FLERR,"Illegal number of pair table entries"); // optional keywords @@ -263,7 +263,7 @@ void PairTable::coeff(int narg, char **arg) // set table cutoff - if (narg == 5) tb->cut = force->numeric(arg[4]); + if (narg == 5) tb->cut = force->numeric(FLERR,arg[4]); else if (tb->rflag) tb->cut = tb->rhi; else tb->cut = tb->rfile[tb->ninput-1]; diff --git a/src/pair_yukawa.cpp b/src/pair_yukawa.cpp index e7682dacb4..bb4e4af242 100644 --- a/src/pair_yukawa.cpp +++ b/src/pair_yukawa.cpp @@ -151,8 +151,8 @@ void PairYukawa::settings(int narg, char **arg) { if (narg != 2) error->all(FLERR,"Illegal pair_style command"); - kappa = force->numeric(arg[0]); - cut_global = force->numeric(arg[1]); + kappa = force->numeric(FLERR,arg[0]); + cut_global = force->numeric(FLERR,arg[1]); // reset cutoffs that have been explicitly set @@ -178,10 +178,10 @@ void PairYukawa::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double a_one = force->numeric(arg[2]); + double a_one = force->numeric(FLERR,arg[2]); double cut_one = cut_global; - if (narg == 4) cut_one = force->numeric(arg[3]); + if (narg == 4) cut_one = force->numeric(FLERR,arg[3]); int count = 0; for (int i = ilo; i <= ihi; i++) {