diff --git a/src/ASPHERE/pair_gayberne.cpp b/src/ASPHERE/pair_gayberne.cpp index b394a3a3b6..4d986a16fa 100755 --- a/src/ASPHERE/pair_gayberne.cpp +++ b/src/ASPHERE/pair_gayberne.cpp @@ -259,10 +259,10 @@ void PairGayBerne::settings(int narg, char **arg) { if (narg != 4) error->all("Illegal pair_style command"); - gamma = atof(arg[0]); - upsilon = atof(arg[1])/2.0; - mu = atof(arg[2]); - cut_global = atof(arg[3]); + gamma = force->numeric(arg[0]); + upsilon = force->numeric(arg[1])/2.0; + mu = force->numeric(arg[2]); + cut_global = force->numeric(arg[3]); // reset cutoffs that have been explicitly set @@ -288,17 +288,17 @@ 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 = atof(arg[2]); - double sigma_one = atof(arg[3]); - double eia_one = atof(arg[4]); - double eib_one = atof(arg[5]); - double eic_one = atof(arg[6]); - double eja_one = atof(arg[7]); - double ejb_one = atof(arg[8]); - double ejc_one = atof(arg[9]); + 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 cut_one = cut_global; - if (narg == 11) cut_one = atof(arg[10]); + if (narg == 11) cut_one = force->numeric(arg[10]); 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 44adcf7d54..2f12d864d3 100755 --- a/src/ASPHERE/pair_resquared.cpp +++ b/src/ASPHERE/pair_resquared.cpp @@ -251,7 +251,7 @@ void PairRESquared::settings(int narg, char **arg) { if (narg != 1) error->all("Illegal pair_style command"); - cut_global = atof(arg[0]); + cut_global = force->numeric(arg[0]); // reset cutoffs that have been explicitly set @@ -277,17 +277,17 @@ 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 = atof(arg[2]); - double sigma_one = atof(arg[3]); - double eia_one = atof(arg[4]); - double eib_one = atof(arg[5]); - double eic_one = atof(arg[6]); - double eja_one = atof(arg[7]); - double ejb_one = atof(arg[8]); - double ejc_one = atof(arg[9]); + 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 cut_one = cut_global; - if (narg == 11) cut_one = atof(arg[10]); + if (narg == 11) cut_one = force->numeric(arg[10]); 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 0db607e8a9..c72f34685c 100644 --- a/src/CLASS2/angle_class2.cpp +++ b/src/CLASS2/angle_class2.cpp @@ -278,10 +278,10 @@ void AngleClass2::coeff(int which, int narg, char **arg) if (which == 0) { if (narg != 5) error->all("Incorrect args for angle coefficients"); - double theta0_one = atof(arg[1]); - double k2_one = atof(arg[2]); - double k3_one = atof(arg[3]); - double k4_one = atof(arg[4]); + 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]); // convert theta0 from degrees to radians @@ -298,9 +298,9 @@ void AngleClass2::coeff(int which, int narg, char **arg) if (which == 1) { if (narg != 4) error->all("Incorrect args for angle coefficients"); - double bb_k_one = atof(arg[1]); - double bb_r1_one = atof(arg[2]); - double bb_r2_one = atof(arg[3]); + double bb_k_one = force->numeric(arg[1]); + double bb_r1_one = force->numeric(arg[2]); + double bb_r2_one = force->numeric(arg[3]); for (int i = ilo; i <= ihi; i++) { bb_k[i] = bb_k_one; @@ -314,10 +314,10 @@ void AngleClass2::coeff(int which, int narg, char **arg) if (which == 2) { if (narg != 5) error->all("Incorrect args for angle coefficients"); - double ba_k1_one = atof(arg[1]); - double ba_k2_one = atof(arg[2]); - double ba_r1_one = atof(arg[3]); - double ba_r2_one = atof(arg[4]); + double ba_k1_one = force->numeric(arg[1]); + double ba_k2_one = force->numeric(arg[2]); + double ba_r1_one = force->numeric(arg[3]); + double ba_r2_one = force->numeric(arg[4]); for (int i = ilo; i <= ihi; i++) { ba_k1[i] = ba_k1_one; diff --git a/src/CLASS2/bond_class2.cpp b/src/CLASS2/bond_class2.cpp index 0f86c15ce6..7bdce47522 100644 --- a/src/CLASS2/bond_class2.cpp +++ b/src/CLASS2/bond_class2.cpp @@ -135,10 +135,10 @@ void BondClass2::coeff(int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->nbondtypes,ilo,ihi); - double r0_one = atof(arg[1]); - double k2_one = atof(arg[2]); - double k3_one = atof(arg[3]); - double k4_one = atof(arg[4]); + 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]); 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 529c7801af..36e826a339 100644 --- a/src/CLASS2/dihedral_class2.cpp +++ b/src/CLASS2/dihedral_class2.cpp @@ -666,12 +666,12 @@ void DihedralClass2::coeff(int which, int narg, char **arg) if (which == 0) { if (narg != 7) error->all("Incorrect args for dihedral coefficients"); - double k1_one = atof(arg[1]); - double phi1_one = atof(arg[2]); - double k2_one = atof(arg[3]); - double phi2_one = atof(arg[4]); - double k3_one = atof(arg[5]); - double phi3_one = atof(arg[6]); + 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]); // convert phi's from degrees to radians @@ -690,10 +690,10 @@ void DihedralClass2::coeff(int which, int narg, char **arg) if (which == 1) { if (narg != 5) error->all("Incorrect args for dihedral coefficients"); - double f1_one = atof(arg[1]); - double f2_one = atof(arg[2]); - double f3_one = atof(arg[3]); - double r0_one = atof(arg[4]); + double f1_one = force->numeric(arg[1]); + double f2_one = force->numeric(arg[2]); + double f3_one = force->numeric(arg[3]); + double r0_one = force->numeric(arg[4]); for (int i = ilo; i <= ihi; i++) { mbt_f1[i] = f1_one; @@ -708,14 +708,14 @@ void DihedralClass2::coeff(int which, int narg, char **arg) if (which == 2) { if (narg != 9) error->all("Incorrect args for dihedral coefficients"); - double f1_1_one = atof(arg[1]); - double f2_1_one = atof(arg[2]); - double f3_1_one = atof(arg[3]); - double f1_2_one = atof(arg[4]); - double f2_2_one = atof(arg[5]); - double f3_2_one = atof(arg[6]); - double r0_1_one = atof(arg[7]); - double r0_2_one = atof(arg[8]); + double f1_1_one = force->numeric(arg[1]); + double f2_1_one = force->numeric(arg[2]); + double f3_1_one = force->numeric(arg[3]); + double f1_2_one = force->numeric(arg[4]); + double f2_2_one = force->numeric(arg[5]); + double f3_2_one = force->numeric(arg[6]); + double r0_1_one = force->numeric(arg[7]); + double r0_2_one = force->numeric(arg[8]); for (int i = ilo; i <= ihi; i++) { ebt_f1_1[i] = f1_1_one; @@ -734,14 +734,14 @@ void DihedralClass2::coeff(int which, int narg, char **arg) if (which == 3) { if (narg != 9) error->all("Incorrect args for dihedral coefficients"); - double f1_1_one = atof(arg[1]); - double f2_1_one = atof(arg[2]); - double f3_1_one = atof(arg[3]); - double f1_2_one = atof(arg[4]); - double f2_2_one = atof(arg[5]); - double f3_2_one = atof(arg[6]); - double theta0_1_one = atof(arg[7]); - double theta0_2_one = atof(arg[8]); + double f1_1_one = force->numeric(arg[1]); + double f2_1_one = force->numeric(arg[2]); + double f3_1_one = force->numeric(arg[3]); + double f1_2_one = force->numeric(arg[4]); + double f2_2_one = force->numeric(arg[5]); + double f3_2_one = force->numeric(arg[6]); + double theta0_1_one = force->numeric(arg[7]); + double theta0_2_one = force->numeric(arg[8]); // convert theta0's from degrees to radians @@ -762,9 +762,9 @@ void DihedralClass2::coeff(int which, int narg, char **arg) if (which == 4) { if (narg != 4) error->all("Incorrect args for dihedral coefficients"); - double k_one = atof(arg[1]); - double theta0_1_one = atof(arg[2]); - double theta0_2_one = atof(arg[3]); + double k_one = force->numeric(arg[1]); + double theta0_1_one = force->numeric(arg[2]); + double theta0_2_one = force->numeric(arg[3]); // convert theta0's from degrees to radians @@ -780,9 +780,9 @@ void DihedralClass2::coeff(int which, int narg, char **arg) if (which == 5) { if (narg != 4) error->all("Incorrect args for dihedral coefficients"); - double k_one = atof(arg[1]); - double r10_one = atof(arg[2]); - double r30_one = atof(arg[3]); + double k_one = force->numeric(arg[1]); + double r10_one = force->numeric(arg[2]); + double r30_one = force->numeric(arg[3]); for (int i = ilo; i <= ihi; i++) { bb13t_k[i] = k_one; diff --git a/src/CLASS2/improper_class2.cpp b/src/CLASS2/improper_class2.cpp index 151162797c..1f02b25500 100644 --- a/src/CLASS2/improper_class2.cpp +++ b/src/CLASS2/improper_class2.cpp @@ -540,8 +540,8 @@ void ImproperClass2::coeff(int which, int narg, char **arg) if (which == 0) { if (narg != 3) error->all("Incorrect args for improper coefficients"); - double k0_one = atof(arg[1]); - double chi0_one = atof(arg[2]); + double k0_one = force->numeric(arg[1]); + double chi0_one = force->numeric(arg[2]); // convert chi0 from degrees to radians @@ -556,12 +556,12 @@ void ImproperClass2::coeff(int which, int narg, char **arg) if (which == 1) { if (narg != 7) error->all("Incorrect args for improper coefficients"); - double k1_one = atof(arg[1]); - double k2_one = atof(arg[2]); - double k3_one = atof(arg[3]); - double theta0_1_one = atof(arg[4]); - double theta0_2_one = atof(arg[5]); - double theta0_3_one = atof(arg[6]); + double k1_one = force->numeric(arg[1]); + double k2_one = force->numeric(arg[2]); + double k3_one = force->numeric(arg[3]); + double theta0_1_one = force->numeric(arg[4]); + double theta0_2_one = force->numeric(arg[5]); + double theta0_3_one = force->numeric(arg[6]); // convert theta0's from degrees to radians diff --git a/src/CLASS2/pair_lj_class2.cpp b/src/CLASS2/pair_lj_class2.cpp index 2c0770fbd6..77c66200d1 100644 --- a/src/CLASS2/pair_lj_class2.cpp +++ b/src/CLASS2/pair_lj_class2.cpp @@ -168,7 +168,7 @@ void PairLJClass2::settings(int narg, char **arg) { if (narg != 1) error->all("Illegal pair_style command"); - cut_global = atof(arg[0]); + cut_global = force->numeric(arg[0]); // reset cutoffs that have been explicitly set @@ -193,11 +193,11 @@ 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 = atof(arg[2]); - double sigma_one = atof(arg[3]); + double epsilon_one = force->numeric(arg[2]); + double sigma_one = force->numeric(arg[3]); double cut_one = cut_global; - if (narg == 5) cut_one = atof(arg[4]); + if (narg == 5) cut_one = force->numeric(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 62ccda5082..b6a16883c1 100644 --- a/src/CLASS2/pair_lj_class2_coul_cut.cpp +++ b/src/CLASS2/pair_lj_class2_coul_cut.cpp @@ -194,9 +194,9 @@ void PairLJClass2CoulCut::settings(int narg, char **arg) { if (narg < 1 || narg > 2) error->all("Illegal pair_style command"); - cut_lj_global = atof(arg[0]); + cut_lj_global = force->numeric(arg[0]); if (narg == 1) cut_coul_global = cut_lj_global; - else cut_coul_global = atof(arg[1]); + else cut_coul_global = force->numeric(arg[1]); // reset cutoffs that have been explicitly set @@ -224,13 +224,13 @@ 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 = atof(arg[2]); - double sigma_one = atof(arg[3]); + double epsilon_one = force->numeric(arg[2]); + double sigma_one = force->numeric(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 = atof(arg[4]); - if (narg == 6) cut_coul_one = atof(arg[5]); + if (narg >= 5) cut_coul_one = cut_lj_one = force->numeric(arg[4]); + if (narg == 6) cut_coul_one = force->numeric(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 6412e2160c..a7434e7b7a 100644 --- a/src/CLASS2/pair_lj_class2_coul_long.cpp +++ b/src/CLASS2/pair_lj_class2_coul_long.cpp @@ -209,9 +209,9 @@ void PairLJClass2CoulLong::settings(int narg, char **arg) { if (narg < 1 || narg > 2) error->all("Illegal pair_style command"); - cut_lj_global = atof(arg[0]); + cut_lj_global = force->numeric(arg[0]); if (narg == 1) cut_coul = cut_lj_global; - else cut_coul = atof(arg[1]); + else cut_coul = force->numeric(arg[1]); // reset cutoffs that have been explicitly set @@ -236,11 +236,11 @@ 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 = atof(arg[2]); - double sigma_one = atof(arg[3]); + double epsilon_one = force->numeric(arg[2]); + double sigma_one = force->numeric(arg[3]); double cut_lj_one = cut_lj_global; - if (narg == 5) cut_lj_one = atof(arg[4]); + if (narg == 5) cut_lj_one = force->numeric(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 8d119b046b..e9e4bfdd2d 100644 --- a/src/COLLOID/pair_colloid.cpp +++ b/src/COLLOID/pair_colloid.cpp @@ -249,7 +249,7 @@ void PairColloid::settings(int narg, char **arg) { if (narg != 1) error->all("Illegal pair_style command"); - cut_global = atof(arg[0]); + cut_global = force->numeric(arg[0]); // reset cutoffs that have been explicitly set @@ -274,13 +274,13 @@ 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 = atof(arg[2]); - double sigma_one = atof(arg[3]); - double d1_one = atof(arg[4]); - double d2_one = atof(arg[5]); + 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 cut_one = cut_global; - if (narg == 7) cut_one = atof(arg[6]); + if (narg == 7) cut_one = force->numeric(arg[6]); if (d1_one < 0.0 || d2_one < 0.0) error->all("Invalid d1 or d2 value for pair colloid coeff"); diff --git a/src/COLLOID/pair_lubricate.cpp b/src/COLLOID/pair_lubricate.cpp index 7fe40b3a41..2fc43fa4d7 100644 --- a/src/COLLOID/pair_lubricate.cpp +++ b/src/COLLOID/pair_lubricate.cpp @@ -320,18 +320,19 @@ void PairLubricate::settings(int narg, char **arg) { if (narg != 9) error->all("Illegal pair_style command"); - mu = atof(arg[0]); - flag1 = atoi(arg[1]); - flag2 = atoi(arg[2]); - flag3 = atoi(arg[3]); - flag4 = atoi(arg[4]); - cut_inner_global = atof(arg[5]); - cut_global = atof(arg[6]); - t_target = atof(arg[7]); - seed = atoi(arg[8]); + mu = force->numeric(arg[0]); + flag1 = force->inumeric(arg[1]); + flag2 = force->inumeric(arg[2]); + flag3 = force->inumeric(arg[3]); + flag4 = force->inumeric(arg[4]); + cut_inner_global = force->numeric(arg[5]); + cut_global = force->numeric(arg[6]); + t_target = force->numeric(arg[7]); + seed = force->inumeric(arg[8]); // initialize Marsaglia RNG with processor-unique seed + if (seed <= 0) error->all("Illegal pair_style command"); delete random; random = new RanMars(lmp,seed + comm->me); @@ -366,8 +367,8 @@ void PairLubricate::coeff(int narg, char **arg) double cut_inner_one = cut_inner_global; double cut_one = cut_global; if (narg == 4) { - cut_inner_one = atof(arg[2]); - cut_one = atof(arg[3]); + cut_inner_one = force->numeric(arg[2]); + cut_one = force->numeric(arg[3]); } int count = 0; diff --git a/src/DIPOLE/pair_dipole_cut.cpp b/src/DIPOLE/pair_dipole_cut.cpp index 98d02f3f99..9fb570804b 100644 --- a/src/DIPOLE/pair_dipole_cut.cpp +++ b/src/DIPOLE/pair_dipole_cut.cpp @@ -302,9 +302,9 @@ void PairDipoleCut::settings(int narg, char **arg) if (narg < 1 || narg > 2) error->all("Incorrect args in pair_style command"); - cut_lj_global = atof(arg[0]); + cut_lj_global = force->numeric(arg[0]); if (narg == 1) cut_coul_global = cut_lj_global; - else cut_coul_global = atof(arg[1]); + else cut_coul_global = force->numeric(arg[1]); // reset cutoffs that have been explicitly set @@ -333,13 +333,13 @@ void PairDipoleCut::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double epsilon_one = atof(arg[2]); - double sigma_one = atof(arg[3]); + double epsilon_one = force->numeric(arg[2]); + double sigma_one = force->numeric(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 = atof(arg[4]); - if (narg == 6) cut_coul_one = atof(arg[5]); + if (narg >= 5) cut_coul_one = cut_lj_one = force->numeric(arg[4]); + if (narg == 6) cut_coul_one = force->numeric(arg[5]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/DPD/pair_dpd.cpp b/src/DPD/pair_dpd.cpp index 0d88ae8db1..658bffa974 100644 --- a/src/DPD/pair_dpd.cpp +++ b/src/DPD/pair_dpd.cpp @@ -192,14 +192,14 @@ void PairDPD::settings(int narg, char **arg) { if (narg != 3) error->all("Illegal pair_style command"); - temperature = atof(arg[0]); - cut_global = atof(arg[1]); - seed = atoi(arg[2]); + temperature = force->numeric(arg[0]); + cut_global = force->numeric(arg[1]); + seed = force->inumeric(arg[2]); // initialize Marsaglia RNG with processor-unique seed - if (seed <= 0) error->all("Illegal fix pair_style command"); - if (random) delete random; + if (seed <= 0) error->all("Illegal pair_style command"); + delete random; random = new RanMars(lmp,seed + comm->me); // reset cutoffs that have been explicitly set @@ -225,11 +225,11 @@ 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 = atof(arg[2]); - double gamma_one = atof(arg[3]); + double a0_one = force->numeric(arg[2]); + double gamma_one = force->numeric(arg[3]); double cut_one = cut_global; - if (narg == 5) cut_one = atof(arg[4]); + if (narg == 5) cut_one = force->numeric(arg[4]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/GRANULAR/pair_gran_hertz_history.cpp b/src/GRANULAR/pair_gran_hertz_history.cpp index a93dd9eb0b..7d6235d49a 100644 --- a/src/GRANULAR/pair_gran_hertz_history.cpp +++ b/src/GRANULAR/pair_gran_hertz_history.cpp @@ -251,16 +251,16 @@ void PairGranHertzHistory::settings(int narg, char **arg) { if (narg != 6) error->all("Illegal pair_style command"); - kn = atof(arg[0]); + kn = force->numeric(arg[0]); if (strcmp(arg[1],"NULL") == 0) kt = kn * 2.0/7.0; - else kt = atof(arg[1]); + else kt = force->numeric(arg[1]); - gamman = atof(arg[2]); + gamman = force->numeric(arg[2]); if (strcmp(arg[3],"NULL") == 0) gammat = 0.5 * gamman; - else gammat = atof(arg[3]); + else gammat = force->numeric(arg[3]); - xmu = atof(arg[4]); - dampflag = atoi(arg[5]); + xmu = force->numeric(arg[4]); + dampflag = force->inumeric(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 6d2164a67e..c7dbf15fd9 100644 --- a/src/GRANULAR/pair_gran_hooke_history.cpp +++ b/src/GRANULAR/pair_gran_hooke_history.cpp @@ -290,16 +290,16 @@ void PairGranHookeHistory::settings(int narg, char **arg) { if (narg != 6) error->all("Illegal pair_style command"); - kn = atof(arg[0]); + kn = force->numeric(arg[0]); if (strcmp(arg[1],"NULL") == 0) kt = kn * 2.0/7.0; - else kt = atof(arg[1]); + else kt = force->numeric(arg[1]); - gamman = atof(arg[2]); + gamman = force->numeric(arg[2]); if (strcmp(arg[3],"NULL") == 0) gammat = 0.5 * gamman; - else gammat = atof(arg[3]); + else gammat = force->numeric(arg[3]); - xmu = atof(arg[4]); - dampflag = atoi(arg[5]); + xmu = force->numeric(arg[4]); + dampflag = force->inumeric(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 edbe1a771c..ad45200000 100644 --- a/src/KSPACE/pair_born_coul_long.cpp +++ b/src/KSPACE/pair_born_coul_long.cpp @@ -220,9 +220,9 @@ void PairBornCoulLong::settings(int narg, char **arg) { if (narg < 1 || narg > 2) error->all("Illegal pair_style command"); - cut_lj_global = atof(arg[0]); + cut_lj_global = force->numeric(arg[0]); if (narg == 1) cut_coul = cut_lj_global; - else cut_coul = atof(arg[1]); + else cut_coul = force->numeric(arg[1]); // reset cutoffs that have been explicitly set @@ -247,15 +247,15 @@ 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 = atof(arg[2]); - double rho_one = atof(arg[3]); - double sigma_one = atof(arg[4]); + double a_one = force->numeric(arg[2]); + double rho_one = force->numeric(arg[3]); + double sigma_one = force->numeric(arg[4]); if (rho_one <= 0) error->all("Incorrect args for pair coefficients"); - double c_one = atof(arg[5]); - double d_one = atof(arg[6]); + double c_one = force->numeric(arg[5]); + double d_one = force->numeric(arg[6]); double cut_lj_one = cut_lj_global; - if (narg == 8) cut_lj_one = atof(arg[7]); + if (narg == 8) cut_lj_one = force->numeric(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 67839465a0..f68d2b8675 100644 --- a/src/KSPACE/pair_buck_coul_long.cpp +++ b/src/KSPACE/pair_buck_coul_long.cpp @@ -209,9 +209,9 @@ void PairBuckCoulLong::settings(int narg, char **arg) { if (narg < 1 || narg > 2) error->all("Illegal pair_style command"); - cut_lj_global = atof(arg[0]); + cut_lj_global = force->numeric(arg[0]); if (narg == 1) cut_coul = cut_lj_global; - else cut_coul = atof(arg[1]); + else cut_coul = force->numeric(arg[1]); // reset cutoffs that have been explicitly set @@ -236,13 +236,13 @@ 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 = atof(arg[2]); - double rho_one = atof(arg[3]); + double a_one = force->numeric(arg[2]); + double rho_one = force->numeric(arg[3]); if (rho_one <= 0) error->all("Incorrect args for pair coefficients"); - double c_one = atof(arg[4]); + double c_one = force->numeric(arg[4]); double cut_lj_one = cut_lj_global; - if (narg == 6) cut_lj_one = atof(arg[5]); + if (narg == 6) cut_lj_one = force->numeric(arg[5]); 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 7010655fd4..607d55e5cb 100644 --- a/src/KSPACE/pair_coul_long.cpp +++ b/src/KSPACE/pair_coul_long.cpp @@ -198,7 +198,7 @@ void PairCoulLong::settings(int narg, char **arg) { if (narg != 1) error->all("Illegal pair_style command"); - cut_coul = atof(arg[0]); + cut_coul = force->numeric(arg[0]); } /* ---------------------------------------------------------------------- diff --git a/src/KSPACE/pair_lj_charmm_coul_long.cpp b/src/KSPACE/pair_lj_charmm_coul_long.cpp index e41f3805dd..e5d5a3fcb8 100644 --- a/src/KSPACE/pair_lj_charmm_coul_long.cpp +++ b/src/KSPACE/pair_lj_charmm_coul_long.cpp @@ -673,10 +673,10 @@ void PairLJCharmmCoulLong::settings(int narg, char **arg) { if (narg != 2 && narg != 3) error->all("Illegal pair_style command"); - cut_lj_inner = atof(arg[0]); - cut_lj = atof(arg[1]); + cut_lj_inner = force->numeric(arg[0]); + cut_lj = force->numeric(arg[1]); if (narg == 2) cut_coul = cut_lj; - else cut_coul = atof(arg[2]); + else cut_coul = force->numeric(arg[2]); } /* ---------------------------------------------------------------------- @@ -692,13 +692,13 @@ 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 = atof(arg[2]); - double sigma_one = atof(arg[3]); + double epsilon_one = force->numeric(arg[2]); + double sigma_one = force->numeric(arg[3]); double eps14_one = epsilon_one; double sigma14_one = sigma_one; if (narg == 6) { - eps14_one = atof(arg[4]); - sigma14_one = atof(arg[5]); + eps14_one = force->numeric(arg[4]); + sigma14_one = force->numeric(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 a40f0129ae..3bd88adc77 100644 --- a/src/KSPACE/pair_lj_cut_coul_long.cpp +++ b/src/KSPACE/pair_lj_cut_coul_long.cpp @@ -613,9 +613,9 @@ void PairLJCutCoulLong::settings(int narg, char **arg) { if (narg < 1 || narg > 2) error->all("Illegal pair_style command"); - cut_lj_global = atof(arg[0]); + cut_lj_global = force->numeric(arg[0]); if (narg == 1) cut_coul = cut_lj_global; - else cut_coul = atof(arg[1]); + else cut_coul = force->numeric(arg[1]); // reset cutoffs that have been explicitly set @@ -640,11 +640,11 @@ 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 = atof(arg[2]); - double sigma_one = atof(arg[3]); + double epsilon_one = force->numeric(arg[2]); + double sigma_one = force->numeric(arg[3]); double cut_lj_one = cut_lj_global; - if (narg == 5) cut_lj_one = atof(arg[4]); + if (narg == 5) cut_lj_one = force->numeric(arg[4]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/KSPACE/pair_lj_cut_coul_long_tip4p.cpp b/src/KSPACE/pair_lj_cut_coul_long_tip4p.cpp index abf1798f6d..68e36d4ad7 100644 --- a/src/KSPACE/pair_lj_cut_coul_long_tip4p.cpp +++ b/src/KSPACE/pair_lj_cut_coul_long_tip4p.cpp @@ -362,15 +362,15 @@ void PairLJCutCoulLongTIP4P::settings(int narg, char **arg) { if (narg < 6 || narg > 7) error->all("Illegal pair_style command"); - typeO = atoi(arg[0]); - typeH = atoi(arg[1]); - typeB = atoi(arg[2]); - typeA = atoi(arg[3]); - qdist = atof(arg[4]); + 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]); - cut_lj_global = atof(arg[5]); + cut_lj_global = force->numeric(arg[5]); if (narg == 6) cut_coul = cut_lj_global; - else cut_coul = atof(arg[6]); + else cut_coul = force->numeric(arg[6]); // reset cutoffs that have been explicitly set diff --git a/src/MANYBODY/pair_airebo.cpp b/src/MANYBODY/pair_airebo.cpp index 5c23372596..72a44983e5 100644 --- a/src/MANYBODY/pair_airebo.cpp +++ b/src/MANYBODY/pair_airebo.cpp @@ -135,12 +135,12 @@ void PairAIREBO::settings(int narg, char **arg) { if (narg != 1 && narg != 3) error->all("Illegal pair_style command"); - cutlj = atof(arg[0]); + cutlj = force->numeric(arg[0]); ljflag = torflag = 1; if (narg == 3) { - ljflag = atoi(arg[1]); - torflag = atoi(arg[2]); + ljflag = force->inumeric(arg[1]); + torflag = force->inumeric(arg[2]); } } diff --git a/src/MOLECULE/angle_charmm.cpp b/src/MOLECULE/angle_charmm.cpp index 42602a8f41..981cfd67df 100644 --- a/src/MOLECULE/angle_charmm.cpp +++ b/src/MOLECULE/angle_charmm.cpp @@ -200,10 +200,10 @@ void AngleCharmm::coeff(int which, int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->nangletypes,ilo,ihi); - double k_one = atof(arg[1]); - double theta0_one = atof(arg[2]); - double k_ub_one = atof(arg[3]); - double r_ub_one = atof(arg[4]); + 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]); // convert theta0 from degrees to radians diff --git a/src/MOLECULE/angle_cosine.cpp b/src/MOLECULE/angle_cosine.cpp index 38f4e0d654..8b44138ae2 100644 --- a/src/MOLECULE/angle_cosine.cpp +++ b/src/MOLECULE/angle_cosine.cpp @@ -159,7 +159,7 @@ void AngleCosine::coeff(int which, int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->nangletypes,ilo,ihi); - double k_one = atof(arg[1]); + double k_one = force->numeric(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 d31e973c90..174a4c5baf 100644 --- a/src/MOLECULE/angle_cosine_squared.cpp +++ b/src/MOLECULE/angle_cosine_squared.cpp @@ -171,8 +171,8 @@ void AngleCosineSquared::coeff(int which, int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->nangletypes,ilo,ihi); - double k_one = atof(arg[1]); - double theta0_one = atof(arg[2]); + double k_one = force->numeric(arg[1]); + double theta0_one = force->numeric(arg[2]); // convert theta0 from degrees to radians diff --git a/src/MOLECULE/angle_harmonic.cpp b/src/MOLECULE/angle_harmonic.cpp index 86a438a933..c3e54788dc 100644 --- a/src/MOLECULE/angle_harmonic.cpp +++ b/src/MOLECULE/angle_harmonic.cpp @@ -171,8 +171,8 @@ void AngleHarmonic::coeff(int which, int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->nangletypes,ilo,ihi); - double k_one = atof(arg[1]); - double theta0_one = atof(arg[2]); + double k_one = force->numeric(arg[1]); + double theta0_one = force->numeric(arg[2]); // convert theta0 from degrees to radians diff --git a/src/MOLECULE/bond_fene.cpp b/src/MOLECULE/bond_fene.cpp index 3f8dc4aa8d..baa147a234 100644 --- a/src/MOLECULE/bond_fene.cpp +++ b/src/MOLECULE/bond_fene.cpp @@ -156,10 +156,10 @@ void BondFENE::coeff(int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->nbondtypes,ilo,ihi); - double k_one = atof(arg[1]); - double r0_one = atof(arg[2]); - double epsilon_one = atof(arg[3]); - double sigma_one = atof(arg[4]); + 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]); 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 75286a764f..44a9aba998 100644 --- a/src/MOLECULE/bond_fene_expand.cpp +++ b/src/MOLECULE/bond_fene_expand.cpp @@ -162,11 +162,11 @@ void BondFENEExpand::coeff(int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->nbondtypes,ilo,ihi); - double k_one = atof(arg[1]); - double r0_one = atof(arg[2]); - double epsilon_one = atof(arg[3]); - double sigma_one = atof(arg[4]); - double shift_one = atof(arg[5]); + 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]); 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 1921f5b3a9..0664fdb309 100644 --- a/src/MOLECULE/bond_harmonic.cpp +++ b/src/MOLECULE/bond_harmonic.cpp @@ -124,8 +124,8 @@ void BondHarmonic::coeff(int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->nbondtypes,ilo,ihi); - double k_one = atof(arg[1]); - double r0_one = atof(arg[2]); + double k_one = force->numeric(arg[1]); + double r0_one = force->numeric(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 9accf9a89c..aba216ea2a 100644 --- a/src/MOLECULE/bond_morse.cpp +++ b/src/MOLECULE/bond_morse.cpp @@ -129,9 +129,9 @@ void BondMorse::coeff(int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->nbondtypes,ilo,ihi); - double d0_one = atof(arg[1]); - double alpha_one = atof(arg[2]); - double r0_one = atof(arg[3]); + double d0_one = force->numeric(arg[1]); + double alpha_one = force->numeric(arg[2]); + double r0_one = force->numeric(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 b6843333c6..79ed881812 100644 --- a/src/MOLECULE/bond_nonlinear.cpp +++ b/src/MOLECULE/bond_nonlinear.cpp @@ -126,9 +126,9 @@ void BondNonlinear::coeff(int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->nbondtypes,ilo,ihi); - double epsilon_one = atof(arg[1]); - double r0_one = atof(arg[2]); - double lamda_one = atof(arg[3]); + double epsilon_one = force->numeric(arg[1]); + double r0_one = force->numeric(arg[2]); + double lamda_one = force->numeric(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 d540d54a01..245ea7ba88 100755 --- a/src/MOLECULE/bond_quartic.cpp +++ b/src/MOLECULE/bond_quartic.cpp @@ -206,11 +206,11 @@ void BondQuartic::coeff(int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->nbondtypes,ilo,ihi); - double k_one = atof(arg[1]); - double b1_one = atof(arg[2]); - double b2_one = atof(arg[3]); - double rc_one = atof(arg[4]); - double u0_one = atof(arg[5]); + 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]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/MOLECULE/dihedral_charmm.cpp b/src/MOLECULE/dihedral_charmm.cpp index 92becc6e49..183ee4f1d4 100644 --- a/src/MOLECULE/dihedral_charmm.cpp +++ b/src/MOLECULE/dihedral_charmm.cpp @@ -338,10 +338,10 @@ void DihedralCharmm::coeff(int which, int narg, char **arg) // arbitrary phase angle shift could be allowed, but would break // backwards compatibility and is probably not needed - double k_one = atof(arg[1]); - int multiplicity_one = atoi(arg[2]); - int shift_one = atoi(arg[3]); - double weight_one = atof(arg[4]); + 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]); if (multiplicity_one < 0) error->all("Incorrect multiplicity arg for dihedral coefficients"); diff --git a/src/MOLECULE/dihedral_harmonic.cpp b/src/MOLECULE/dihedral_harmonic.cpp index 807c7066fa..67a7e50e30 100644 --- a/src/MOLECULE/dihedral_harmonic.cpp +++ b/src/MOLECULE/dihedral_harmonic.cpp @@ -281,9 +281,9 @@ void DihedralHarmonic::coeff(int which, int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->ndihedraltypes,ilo,ihi); - double k_one = atof(arg[1]); - int sign_one = atoi(arg[2]); - int multiplicity_one = atoi(arg[3]); + double k_one = force->numeric(arg[1]); + int sign_one = force->inumeric(arg[2]); + int multiplicity_one = force->inumeric(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 707b5ec725..b45e956f67 100644 --- a/src/MOLECULE/dihedral_helix.cpp +++ b/src/MOLECULE/dihedral_helix.cpp @@ -290,9 +290,9 @@ void DihedralHelix::coeff(int which, int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->ndihedraltypes,ilo,ihi); - double aphi_one = atof(arg[1]); - double bphi_one = atof(arg[2]); - double cphi_one = atof(arg[3]); + double aphi_one = force->numeric(arg[1]); + double bphi_one = force->numeric(arg[2]); + double cphi_one = force->numeric(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 c67cf09450..470bebc9cc 100644 --- a/src/MOLECULE/dihedral_multi_harmonic.cpp +++ b/src/MOLECULE/dihedral_multi_harmonic.cpp @@ -279,11 +279,11 @@ void DihedralMultiHarmonic::coeff(int which, int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->ndihedraltypes,ilo,ihi); - double a1_one = atof(arg[1]); - double a2_one = atof(arg[2]); - double a3_one = atof(arg[3]); - double a4_one = atof(arg[4]); - double a5_one = atof(arg[5]); + 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]); 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 c2ffbe25a9..68c23dcf47 100644 --- a/src/MOLECULE/dihedral_opls.cpp +++ b/src/MOLECULE/dihedral_opls.cpp @@ -292,10 +292,10 @@ void DihedralOPLS::coeff(int which, int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->ndihedraltypes,ilo,ihi); - double k1_one = atof(arg[1]); - double k2_one = atof(arg[2]); - double k3_one = atof(arg[3]); - double k4_one = atof(arg[4]); + 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]); // store 1/2 factor with prefactor diff --git a/src/MOLECULE/improper_cvff.cpp b/src/MOLECULE/improper_cvff.cpp index b464a3ddaa..09d16071d9 100644 --- a/src/MOLECULE/improper_cvff.cpp +++ b/src/MOLECULE/improper_cvff.cpp @@ -301,9 +301,9 @@ void ImproperCvff::coeff(int which, int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->nimpropertypes,ilo,ihi); - double k_one = atof(arg[1]); - int sign_one = atoi(arg[2]); - int multiplicity_one = atoi(arg[3]); + double k_one = force->numeric(arg[1]); + int sign_one = force->inumeric(arg[2]); + int multiplicity_one = force->inumeric(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 8de0e7f24d..b7eb2b9190 100644 --- a/src/MOLECULE/improper_harmonic.cpp +++ b/src/MOLECULE/improper_harmonic.cpp @@ -239,8 +239,8 @@ void ImproperHarmonic::coeff(int which, int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->nimpropertypes,ilo,ihi); - double k_one = atof(arg[1]); - double chi_one = atof(arg[2]); + double k_one = force->numeric(arg[1]); + double chi_one = force->numeric(arg[2]); // convert chi from degrees to radians diff --git a/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp b/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp index f4e1e45bcb..c54732fd2e 100644 --- a/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp +++ b/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp @@ -231,14 +231,14 @@ void PairLJCharmmCoulCharmm::settings(int narg, char **arg) if (narg != 2 && narg != 4) error->all("Illegal pair_style command"); - cut_lj_inner = atof(arg[0]); - cut_lj = atof(arg[1]); + cut_lj_inner = force->numeric(arg[0]); + cut_lj = force->numeric(arg[1]); if (narg == 2) { cut_coul_inner = cut_lj_inner; cut_coul = cut_lj; } else { - cut_coul_inner = atof(arg[2]); - cut_coul = atof(arg[3]); + cut_coul_inner = force->numeric(arg[2]); + cut_coul = force->numeric(arg[3]); } } @@ -256,13 +256,13 @@ 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 = atof(arg[2]); - double sigma_one = atof(arg[3]); + double epsilon_one = force->numeric(arg[2]); + double sigma_one = force->numeric(arg[3]); double eps14_one = epsilon_one; double sigma14_one = sigma_one; if (narg == 6) { - eps14_one = atof(arg[4]); - sigma14_one = atof(arg[5]); + eps14_one = force->numeric(arg[4]); + sigma14_one = force->numeric(arg[5]); } int count = 0; diff --git a/src/Makefile b/src/Makefile index 29dcf7d4a4..f84ef210f5 100755 --- a/src/Makefile +++ b/src/Makefile @@ -171,4 +171,4 @@ package-update: package-overwrite: @for p in $(PACKAGEUC); do csh -f Package.csh $$p overwrite; done @echo '' - @for p in $(PACKUSERUC); do csh -f Package.csh $$p overwrite + @for p in $(PACKUSERUC); do csh -f Package.csh $$p overwrite; done diff --git a/src/PERI/pair_peri_pmb.cpp b/src/PERI/pair_peri_pmb.cpp index 0ba483e60d..060c8e5900 100644 --- a/src/PERI/pair_peri_pmb.cpp +++ b/src/PERI/pair_peri_pmb.cpp @@ -322,10 +322,10 @@ 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 = atof(arg[2]); - double cut_one = atof(arg[3]); - double s00_one = atof(arg[4]); - double alpha_one = atof(arg[5]); + 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]); 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 ce0ddf7cfd..c14291f988 100644 --- a/src/REAX/pair_reax.cpp +++ b/src/REAX/pair_reax.cpp @@ -458,8 +458,8 @@ void PairREAX::settings(int narg, char **arg) if (narg != 0 && narg !=2) error->all("Illegal pair_style command"); if (narg == 2) { - hbcut = atof(arg[0]); - precision = atof(arg[1]); + hbcut = force->numeric(arg[0]); + precision = force->numeric(arg[1]); if (hbcut <= 0.0 || precision <= 0.0) error->all("Illegal pair_style command"); @@ -495,7 +495,7 @@ void PairREAX::coeff(int narg, char **arg) map[i-2] = -1; continue; } - map[i-2] = atoi(arg[i]); + map[i-2] = force->inumeric(arg[i]); } int n = atom->ntypes; diff --git a/src/USER-CG-CMM/pair_cmm_common.cpp b/src/USER-CG-CMM/pair_cmm_common.cpp index ba9b55f7ed..2108aa8903 100644 --- a/src/USER-CG-CMM/pair_cmm_common.cpp +++ b/src/USER-CG-CMM/pair_cmm_common.cpp @@ -102,13 +102,13 @@ void PairCMMCommon::settings(int narg, char **arg) { if ((narg < 1) || (narg > 3)) error->all("Illegal pair_style command"); - cut_lj_global = atof(arg[0]); + cut_lj_global = force->numeric(arg[0]); if (narg == 1) cut_coul_global = cut_lj_global; - else cut_coul_global = atof(arg[1]); + else cut_coul_global = force->numeric(arg[1]); cut_coulsq_global = cut_coul_global*cut_coul_global; // exponential coulomb screening (optional) - if (narg == 3) kappa = atof(arg[2]); + if (narg == 3) kappa = force->numeric(arg[2]); if (fabs(kappa) < SMALL) kappa=0.0; // reset cutoffs that have been explicitly set @@ -145,13 +145,13 @@ 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("Error reading CG type flag."); - double epsilon_one = atof(arg[3]); - double sigma_one = atof(arg[4]); + double epsilon_one = force->numeric(arg[3]); + double sigma_one = force->numeric(arg[4]); double cut_lj_one = cut_lj_global; double cut_coul_one = cut_coul_global; - if (narg >= 6) cut_lj_one = atof(arg[5]); - if (narg == 7) cut_coul_one = atof(arg[6]); + if (narg >= 6) cut_lj_one = force->numeric(arg[5]); + if (narg == 7) cut_coul_one = force->numeric(arg[6]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/USER-EWALDN/pair_buck_coul.cpp b/src/USER-EWALDN/pair_buck_coul.cpp index 32eb259f69..6562731f61 100644 --- a/src/USER-EWALDN/pair_buck_coul.cpp +++ b/src/USER-EWALDN/pair_buck_coul.cpp @@ -95,9 +95,9 @@ void PairBuckCoul::settings(int narg, char **arg) if (!*(++arg)) error->all(PAIR_MISSING); if (ewald_off&(1<<6)) error->all(PAIR_LJ_OFF); if (!((ewald_order^ewald_off)&(1<<1))) error->all(PAIR_COUL_CUT); - cut_buck_global = atof(*(arg++)); + cut_buck_global = force->numeric(*(arg++)); if (*arg&&(ewald_order&0x42==0x42)) error->all(PAIR_CUTOFF); - cut_coul = *arg ? atof(*(arg++)) : cut_buck_global; + cut_coul = *arg ? force->numeric(*(arg++)) : cut_buck_global; if (*arg) error->all(PAIR_MANY); if (allocated) { // reset explicit cuts @@ -196,12 +196,12 @@ void PairBuckCoul::coeff(int narg, char **arg) force->bounds(*(arg++),atom->ntypes,ilo,ihi); force->bounds(*(arg++),atom->ntypes,jlo,jhi); - double buck_a_one = atof(*(arg++)); - double buck_rho_one = atof(*(arg++)); - double buck_c_one = atof(*(arg++)); + double buck_a_one = force->numeric(*(arg++)); + double buck_rho_one = force->numeric(*(arg++)); + double buck_c_one = force->numeric(*(arg++)); double cut_buck_one = cut_buck_global; - if (narg == 6) cut_buck_one = atof(*(arg++)); + if (narg == 6) cut_buck_one = force->numeric(*(arg++)); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/USER-EWALDN/pair_lj_coul.cpp b/src/USER-EWALDN/pair_lj_coul.cpp index 621a437a32..f881e0fff2 100644 --- a/src/USER-EWALDN/pair_lj_coul.cpp +++ b/src/USER-EWALDN/pair_lj_coul.cpp @@ -93,9 +93,9 @@ void PairLJCoul::settings(int narg, char **arg) if (!comm->me && ewald_order==((1<<1)|(1<<6))) error->warning(PAIR_LARGEST); if (!*(++arg)) error->all(PAIR_MISSING); if (!((ewald_order^ewald_off)&(1<<1))) error->all(PAIR_COUL_CUT); - cut_lj_global = atof(*(arg++)); + cut_lj_global = force->numeric(*(arg++)); if (*arg&&(ewald_order&0x42==0x42)) error->all(PAIR_CUTOFF); - cut_coul = *arg ? atof(*(arg++)) : cut_lj_global; + cut_coul = *arg ? force->numeric(*(arg++)) : cut_lj_global; if (*arg) error->all(PAIR_MANY); if (allocated) { // reset explicit cuts @@ -192,11 +192,11 @@ void PairLJCoul::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double epsilon_one = atof(arg[2]); - double sigma_one = atof(arg[3]); + double epsilon_one = force->numeric(arg[2]); + double sigma_one = force->numeric(arg[3]); double cut_lj_one = cut_lj_global; - if (narg == 5) cut_lj_one = atof(arg[4]); + if (narg == 5) cut_lj_one = force->numeric(arg[4]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/force.cpp b/src/force.cpp index e04206eaf1..59e2679513 100644 --- a/src/force.cpp +++ b/src/force.cpp @@ -13,6 +13,7 @@ #include "stdlib.h" #include "string.h" +#include "ctype.h" #include "force.h" #include "atom.h" #include "comm.h" @@ -460,6 +461,42 @@ 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 force fields to check validity of their arguments +------------------------------------------------------------------------- */ + +double Force::numeric(char *str) +{ + int n = strlen(str); + for (int i = 0; i < n; i++) { + if (isdigit(str[i])) continue; + if (str[i] == '-' || str[i] == '.') continue; + if (str[i] == 'e' || str[i] == 'E') continue; + error->all("Expecting floating point argument in input script"); + } + + return atof(str); +} + +/* ---------------------------------------------------------------------- + read an integer value from a string + generate an error if not a legitimate integer value + called by force fields to check validity of their arguments +------------------------------------------------------------------------- */ + +int Force::inumeric(char *str) +{ + int n = strlen(str); + for (int i = 0; i < n; i++) { + if (isdigit(str[i]) || str[i] == '-') continue; + error->all("Expecting integer argument in input script"); + } + + return atoi(str); +} + /* ---------------------------------------------------------------------- memory usage of force classes ------------------------------------------------------------------------- */ diff --git a/src/force.h b/src/force.h index 82a0ff9326..dda72c92d7 100644 --- a/src/force.h +++ b/src/force.h @@ -82,6 +82,8 @@ class Force : protected Pointers { void set_special(int, char **); void bounds(char *, int, int &, int &); + double numeric(char *); + int inumeric(char *); double memory_usage(); }; diff --git a/src/pair_buck.cpp b/src/pair_buck.cpp index 4a9512610a..875a749d47 100644 --- a/src/pair_buck.cpp +++ b/src/pair_buck.cpp @@ -169,7 +169,7 @@ void PairBuck::settings(int narg, char **arg) { if (narg != 1) error->all("Illegal pair_style command"); - cut_global = atof(arg[0]); + cut_global = force->numeric(arg[0]); // reset cutoffs that have been explicitly set @@ -194,13 +194,13 @@ 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 = atof(arg[2]); - double rho_one = atof(arg[3]); + double a_one = force->numeric(arg[2]); + double rho_one = force->numeric(arg[3]); if (rho_one <= 0) error->all("Incorrect args for pair coefficients"); - double c_one = atof(arg[4]); + double c_one = force->numeric(arg[4]); double cut_one = cut_global; - if (narg == 6) cut_one = atof(arg[5]); + if (narg == 6) cut_one = force->numeric(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 297e609c38..9bcec376ea 100644 --- a/src/pair_buck_coul_cut.cpp +++ b/src/pair_buck_coul_cut.cpp @@ -198,9 +198,9 @@ void PairBuckCoulCut::settings(int narg, char **arg) { if (narg < 1 || narg > 2) error->all("Illegal pair_style command"); - cut_lj_global = atof(arg[0]); + cut_lj_global = force->numeric(arg[0]); if (narg == 1) cut_coul_global = cut_lj_global; - else cut_coul_global = atof(arg[1]); + else cut_coul_global = force->numeric(arg[1]); // reset cutoffs that have been explicitly set @@ -228,15 +228,15 @@ 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 = atof(arg[2]); - double rho_one = atof(arg[3]); + double a_one = force->numeric(arg[2]); + double rho_one = force->numeric(arg[3]); if (rho_one <= 0) error->all("Incorrect args for pair coefficients"); - double c_one = atof(arg[4]); + double c_one = force->numeric(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 = atof(arg[5]); - if (narg == 7) cut_coul_one = atof(arg[6]); + if (narg >= 6) cut_coul_one = cut_lj_one = force->numeric(arg[5]); + if (narg == 7) cut_coul_one = force->numeric(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 f01c02a011..e0fce1ab40 100644 --- a/src/pair_coul_cut.cpp +++ b/src/pair_coul_cut.cpp @@ -153,7 +153,7 @@ void PairCoulCut::settings(int narg, char **arg) { if (narg != 1) error->all("Illegal pair_style command"); - cut_global = atof(arg[0]); + cut_global = force->numeric(arg[0]); // reset cutoffs that have been explicitly set @@ -179,7 +179,7 @@ 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 = atof(arg[2]); + if (narg == 3) cut_one = force->numeric(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 8c25b96a9b..7e3b60ee19 100644 --- a/src/pair_coul_debye.cpp +++ b/src/pair_coul_debye.cpp @@ -124,8 +124,8 @@ void PairCoulDebye::settings(int narg, char **arg) { if (narg != 2) error->all("Illegal pair_style command"); - kappa = atof(arg[0]); - cut_global = atof(arg[1]); + kappa = force->numeric(arg[0]); + cut_global = force->numeric(arg[1]); // reset cutoffs that have been explicitly set diff --git a/src/pair_lj_cut.cpp b/src/pair_lj_cut.cpp index f3fdffbe14..6a13efb7b7 100644 --- a/src/pair_lj_cut.cpp +++ b/src/pair_lj_cut.cpp @@ -449,7 +449,7 @@ void PairLJCut::settings(int narg, char **arg) { if (narg != 1) error->all("Illegal pair_style command"); - cut_global = atof(arg[0]); + cut_global = force->numeric(arg[0]); // reset cutoffs that have been explicitly set @@ -474,11 +474,11 @@ 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 = atof(arg[2]); - double sigma_one = atof(arg[3]); + double epsilon_one = force->numeric(arg[2]); + double sigma_one = force->numeric(arg[3]); double cut_one = cut_global; - if (narg == 5) cut_one = atof(arg[4]); + if (narg == 5) cut_one = force->numeric(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 1d293039c0..4cf101a0c4 100644 --- a/src/pair_lj_cut_coul_cut.cpp +++ b/src/pair_lj_cut_coul_cut.cpp @@ -192,9 +192,9 @@ void PairLJCutCoulCut::settings(int narg, char **arg) { if (narg < 1 || narg > 2) error->all("Illegal pair_style command"); - cut_lj_global = atof(arg[0]); + cut_lj_global = force->numeric(arg[0]); if (narg == 1) cut_coul_global = cut_lj_global; - else cut_coul_global = atof(arg[1]); + else cut_coul_global = force->numeric(arg[1]); // reset cutoffs that have been explicitly set @@ -222,13 +222,13 @@ 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 = atof(arg[2]); - double sigma_one = atof(arg[3]); + double epsilon_one = force->numeric(arg[2]); + double sigma_one = force->numeric(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 = atof(arg[4]); - if (narg == 6) cut_coul_one = atof(arg[5]); + if (narg >= 5) cut_coul_one = cut_lj_one = force->numeric(arg[4]); + if (narg == 6) cut_coul_one = force->numeric(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 8631b85e9c..e4fb8ce63e 100644 --- a/src/pair_lj_cut_coul_debye.cpp +++ b/src/pair_lj_cut_coul_debye.cpp @@ -138,10 +138,10 @@ void PairLJCutCoulDebye::settings(int narg, char **arg) { if (narg < 2 || narg > 3) error->all("Illegal pair_style command"); - kappa = atof(arg[0]); - cut_lj_global = atof(arg[1]); + kappa = force->numeric(arg[0]); + cut_lj_global = force->numeric(arg[1]); if (narg == 2) cut_coul_global = cut_lj_global; - else cut_coul_global = atof(arg[2]); + else cut_coul_global = force->numeric(arg[2]); // reset cutoffs that were previously set from data file diff --git a/src/pair_lj_expand.cpp b/src/pair_lj_expand.cpp index d3a50c37e6..6ea9d7692e 100644 --- a/src/pair_lj_expand.cpp +++ b/src/pair_lj_expand.cpp @@ -172,7 +172,7 @@ void PairLJExpand::settings(int narg, char **arg) { if (narg != 1) error->all("Illegal pair_style command"); - cut_global = atof(arg[0]); + cut_global = force->numeric(arg[0]); // reset cutoffs that have been explicitly set @@ -197,12 +197,12 @@ 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 = atof(arg[2]); - double sigma_one = atof(arg[3]); - double shift_one = atof(arg[4]); + double epsilon_one = force->numeric(arg[2]); + double sigma_one = force->numeric(arg[3]); + double shift_one = force->numeric(arg[4]); double cut_one = cut_global; - if (narg == 6) cut_one = atof(arg[5]); + if (narg == 6) cut_one = force->numeric(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 f76b7485a4..e7abce6af0 100644 --- a/src/pair_lj_gromacs.cpp +++ b/src/pair_lj_gromacs.cpp @@ -196,8 +196,8 @@ void PairLJGromacs::settings(int narg, char **arg) { if (narg != 2) error->all("Illegal pair_style command"); - cut_inner_global = atof(arg[0]); - cut_global = atof(arg[1]); + cut_inner_global = force->numeric(arg[0]); + cut_global = force->numeric(arg[1]); if (cut_inner_global <= 0.0 || cut_inner_global > cut_global) error->all("Illegal pair_style command"); @@ -229,14 +229,14 @@ 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 = atof(arg[2]); - double sigma_one = atof(arg[3]); + double epsilon_one = force->numeric(arg[2]); + double sigma_one = force->numeric(arg[3]); double cut_inner_one = cut_inner_global; double cut_one = cut_global; if (narg == 6) { - cut_inner_one = atof(arg[4]); - cut_one = atof(arg[5]); + cut_inner_one = force->numeric(arg[4]); + cut_one = force->numeric(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 d49895a133..c7b51d45aa 100644 --- a/src/pair_lj_gromacs_coul_gromacs.cpp +++ b/src/pair_lj_gromacs_coul_gromacs.cpp @@ -224,14 +224,14 @@ void PairLJGromacsCoulGromacs::settings(int narg, char **arg) if (narg != 2 && narg != 4) error->all("Illegal pair_style command"); - cut_lj_inner = atof(arg[0]); - cut_lj = atof(arg[1]); + cut_lj_inner = force->numeric(arg[0]); + cut_lj = force->numeric(arg[1]); if (narg == 2) { cut_coul_inner = cut_lj_inner; cut_coul = cut_lj; } else { - cut_coul_inner = atof(arg[2]); - cut_coul = atof(arg[3]); + cut_coul_inner = force->numeric(arg[2]); + cut_coul = force->numeric(arg[3]); } if (cut_lj_inner <= 0.0 || cut_coul_inner < 0.0) @@ -253,8 +253,8 @@ 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 = atof(arg[2]); - double sigma_one = atof(arg[3]); + double epsilon_one = force->numeric(arg[2]); + double sigma_one = force->numeric(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 ac473bf367..ce67ce482a 100644 --- a/src/pair_lj_smooth.cpp +++ b/src/pair_lj_smooth.cpp @@ -200,8 +200,8 @@ void PairLJSmooth::settings(int narg, char **arg) { if (narg != 2) error->all("Illegal pair_style command"); - cut_inner_global = atof(arg[0]); - cut_global = atof(arg[1]); + cut_inner_global = force->numeric(arg[0]); + cut_global = force->numeric(arg[1]); if (cut_inner_global <= 0.0 || cut_inner_global > cut_global) error->all("Illegal pair_style command"); @@ -233,14 +233,14 @@ 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 = atof(arg[2]); - double sigma_one = atof(arg[3]); + double epsilon_one = force->numeric(arg[2]); + double sigma_one = force->numeric(arg[3]); double cut_inner_one = cut_inner_global; double cut_one = cut_global; if (narg == 6) { - cut_inner_one = atof(arg[4]); - cut_one = atof(arg[5]); + cut_inner_one = force->numeric(arg[4]); + cut_one = force->numeric(arg[5]); } if (cut_inner_one <= 0.0 || cut_inner_one > cut_one) diff --git a/src/pair_morse.cpp b/src/pair_morse.cpp index f6f1858c87..61a3ba1b4e 100644 --- a/src/pair_morse.cpp +++ b/src/pair_morse.cpp @@ -162,7 +162,7 @@ void PairMorse::settings(int narg, char **arg) { if (narg != 1) error->all("Illegal pair_style command"); - cut_global = atof(arg[0]); + cut_global = force->numeric(arg[0]); // reset cutoffs that have been explicitly set @@ -187,12 +187,12 @@ 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 = atof(arg[2]); - double alpha_one = atof(arg[3]); - double r0_one = atof(arg[4]); + double d0_one = force->numeric(arg[2]); + double alpha_one = force->numeric(arg[3]); + double r0_one = force->numeric(arg[4]); double cut_one = cut_global; - if (narg == 6) cut_one = atof(arg[5]); + if (narg == 6) cut_one = force->numeric(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 3f9d737288..2fc0520c3d 100644 --- a/src/pair_soft.cpp +++ b/src/pair_soft.cpp @@ -185,7 +185,7 @@ void PairSoft::settings(int narg, char **arg) { if (narg != 1) error->all("Illegal pair_style command"); - cut_global = atof(arg[0]); + cut_global = force->numeric(arg[0]); // reset cutoffs that have been explicitly set @@ -210,11 +210,11 @@ void PairSoft::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double prestart_one = atof(arg[2]); - double prestop_one = atof(arg[3]); + double prestart_one = force->numeric(arg[2]); + double prestop_one = force->numeric(arg[3]); double cut_one = cut_global; - if (narg == 5) cut_one = atof(arg[4]); + if (narg == 5) cut_one = force->numeric(arg[4]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/pair_table.cpp b/src/pair_table.cpp index 51f8f058a9..2c6e7f3d3f 100644 --- a/src/pair_table.cpp +++ b/src/pair_table.cpp @@ -220,7 +220,7 @@ void PairTable::settings(int narg, char **arg) else if (strcmp(arg[0],"bitmap") == 0) tabstyle = BITMAP; else error->all("Unknown table style in pair_style command"); - n = atoi(arg[1]); + n = force->inumeric(arg[1]); nm1 = n - 1; // delete old tables, since cannot just change settings @@ -263,7 +263,7 @@ void PairTable::coeff(int narg, char **arg) // set table cutoff - if (narg == 5) tb->cut = atof(arg[4]); + if (narg == 5) tb->cut = force->numeric(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 1ad3708b76..6ee2169776 100644 --- a/src/pair_yukawa.cpp +++ b/src/pair_yukawa.cpp @@ -157,8 +157,8 @@ void PairYukawa::settings(int narg, char **arg) { if (narg != 2) error->all("Illegal pair_style command"); - kappa = atof(arg[0]); - cut_global = atof(arg[1]); + kappa = force->numeric(arg[0]); + cut_global = force->numeric(arg[1]); // reset cutoffs that have been explicitly set @@ -183,10 +183,10 @@ 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 = atof(arg[2]); + double a_one = force->numeric(arg[2]); double cut_one = cut_global; - if (narg == 4) cut_one = atof(arg[3]); + if (narg == 4) cut_one = force->numeric(arg[3]); int count = 0; for (int i = ilo; i <= ihi; i++) {