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improved errors in mesocnt bond and angle

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This commit is contained in:
phankl
2022-08-30 10:54:28 +01:00
parent 9bd5d766b7
commit baba75c60a
2 changed files with 15 additions and 19 deletions
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18
src/MESONT/angle_mesocnt.cpp
View File

@ -204,7 +204,7 @@ void AngleMesoCNT::allocate()
void AngleMesoCNT::coeff(int narg, char **arg)
{
if (narg < 1) error->all(FLERR, "Incorrect args for angle coefficients");
if (narg < 1) utils::missing_cmd_args(FLERR, "angle_coeff", error);
int buckling_one;
if (strcmp(arg[1], "buckling") == 0)
@ -219,9 +219,7 @@ void AngleMesoCNT::coeff(int narg, char **arg)
double ang = force->angstrom;
double eunit;
if (strcmp(update->unit_style, "lj") == 0)
error->all(FLERR, "Angle style mesocnt does not support lj units");
else if (strcmp(update->unit_style, "real") == 0)
if (strcmp(update->unit_style, "real") == 0)
eunit = 23.06054966;
else if (strcmp(update->unit_style, "metal") == 0)
eunit = 1.0;
@ -236,22 +234,22 @@ void AngleMesoCNT::coeff(int narg, char **arg)
else if (strcmp(update->unit_style, "nano") == 0)
eunit = 1.6021765e2;
else
error->all(FLERR, "Angle style mesocnt does not recognize this units style");
error->all(FLERR, "Angle style mesocnt does not support {} units", update->unit_style);
// set parameters
double kh_one, kb_one, thetab_one;
if (strcmp(arg[2], "custom") == 0) {
if (buckling_one) {
if (narg != 6) error->all(FLERR, "Incorrect args for custom angle coefficients");
if (narg != 6) error->all(FLERR, "Incorrect number of args for 'custom' angle coefficients");
kb_one = utils::numeric(FLERR, arg[4], false, lmp);
thetab_one = utils::numeric(FLERR, arg[5], false, lmp);
} else if (narg != 4)
error->all(FLERR, "Incorrect args for custom angle coefficients");
error->all(FLERR, "Incorrect number of args for 'custom' angle coefficients");
kh_one = utils::numeric(FLERR, arg[3], false, lmp);
} else if (strcmp(arg[2], "C") == 0) {
if (narg != 6) error->all(FLERR, "Incorrect args for 'C' preset in angle coefficients");
if (narg != 6) error->all(FLERR, "Incorrect number of args for 'C' preset in angle coefficients");
int n = utils::inumeric(FLERR, arg[3], false, lmp);
int m = utils::inumeric(FLERR, arg[4], false, lmp);
double l = utils::numeric(FLERR, arg[5], false, lmp);
@ -268,7 +266,7 @@ void AngleMesoCNT::coeff(int narg, char **arg)
thetab_one = 180.0 / MY_PI * atan(l / (275.0 * ang));
}
} else
error->all(FLERR, "Unknown preset in angle coefficients");
error->all(FLERR, "Unknown {} preset in angle coefficients", arg[2]);
// set safe default values for buckling parameters if buckling is disabled
@ -295,7 +293,7 @@ void AngleMesoCNT::coeff(int narg, char **arg)
count++;
}
if (count == 0) error->all(FLERR, "Incorrect args for angle coefficients");
if (count == 0) error->all(FLERR, "Invalid angle type {}", arg[0]);
}
void AngleMesoCNT::init_style()

16
src/MESONT/bond_mesocnt.cpp
View File

@ -59,15 +59,13 @@ BondMesoCNT::~BondMesoCNT()
void BondMesoCNT::coeff(int narg, char **arg)
{
if (narg < 1) error->all(FLERR, "Incorrect args for bond coefficients");
if (narg < 1) utils::missing_cmd_args(FLERR, "bond_coeff", error);
// units, eV to energy unit conversion
double ang = force->angstrom;
double eunit;
if (strcmp(update->unit_style, "lj") == 0)
error->all(FLERR, "Angle style mesocnt does not support lj units");
else if (strcmp(update->unit_style, "real") == 0)
if (strcmp(update->unit_style, "real") == 0)
eunit = 23.06054966;
else if (strcmp(update->unit_style, "metal") == 0)
eunit = 1.0;
@ -82,17 +80,17 @@ void BondMesoCNT::coeff(int narg, char **arg)
else if (strcmp(update->unit_style, "nano") == 0)
eunit = 1.6021765e2;
else
error->all(FLERR, "Angle style mesocnt does not recognize this units style");
error->all(FLERR, "Bond style mesocnt does not support {} units", update->unit_style);
// set parameters
double k_one, r0_one;
if (strcmp(arg[1], "custom") == 0) {
if (narg != 4) error->all(FLERR, "Incorrect args for custom bond coefficients");
if (narg != 4) error->all(FLERR, "Incorrect number of args for 'custom' bond coefficients");
k_one = utils::numeric(FLERR, arg[2], false, lmp);
r0_one = utils::numeric(FLERR, arg[3], false, lmp);
} else if (strcmp(arg[1], "C") == 0) {
if (narg != 5) error->all(FLERR, "Incorrect args for 'C' preset in bond coefficients");
if (narg != 5) error->all(FLERR, "Incorrect number of args for 'C' preset in bond coefficients");
int n = utils::inumeric(FLERR, arg[2], false, lmp);
int m = utils::inumeric(FLERR, arg[3], false, lmp);
r0_one = utils::numeric(FLERR, arg[4], false, lmp);
@ -100,7 +98,7 @@ void BondMesoCNT::coeff(int narg, char **arg)
double r_ang = sqrt(3.0 * (n * n + n * m + m * m)) * A_CC / MY_2PI;
k_one = 0.5 * (86.64 + 100.56 * r_ang) * eunit / (ang * r0_one);
} else
error->all(FLERR, "Unknown preset in bond coefficients");
error->all(FLERR, "Unknown {} preset in bond coefficients", arg[1]);
if (!allocated) allocate();
@ -115,5 +113,5 @@ void BondMesoCNT::coeff(int narg, char **arg)
count++;
}
if (count == 0) error->all(FLERR, "Incorrect args for bond coefficients");
if (count == 0) error->all(FLERR, "Invalid bond type {}", arg[0]);
}