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improve error messages and make them consistent across variants

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This commit is contained in:
Axel Kohlmeyer
2023-02-23 09:40:51 -05:00
parent fc0d23965b
commit e422ae9477
3 changed files with 20 additions and 23 deletions
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12
src/MOLECULE/angle_table.cpp
View File

@ -185,17 +185,17 @@ void AngleTable::allocate()
void AngleTable::settings(int narg, char **arg) void AngleTable::settings(int narg, char **arg)
{ {
if (narg != 2) error->all(FLERR, "Illegal angle_style command"); if (narg != 2) error->all(FLERR, "Illegal angle_style command: must have 2 arguments");
if (strcmp(arg[0], "linear") == 0) if (strcmp(arg[0], "linear") == 0)
tabstyle = LINEAR; tabstyle = LINEAR;
else if (strcmp(arg[0], "spline") == 0) else if (strcmp(arg[0], "spline") == 0)
tabstyle = SPLINE; tabstyle = SPLINE;
else else
error->all(FLERR, "Unknown table style in angle style table"); error->all(FLERR, "Unknown table style {} in angle style table", arg[0]);
tablength = utils::inumeric(FLERR, arg[1], false, lmp); tablength = utils::inumeric(FLERR, arg[1], false, lmp);
if (tablength < 2) error->all(FLERR, "Illegal number of angle table entries"); if (tablength < 2) error->all(FLERR, "Illegal number of angle table entries: {}", arg[1]);
// delete old tables, since cannot just change settings // delete old tables, since cannot just change settings
@ -218,7 +218,7 @@ void AngleTable::settings(int narg, char **arg)
void AngleTable::coeff(int narg, char **arg) void AngleTable::coeff(int narg, char **arg)
{ {
if (narg != 3) error->all(FLERR, "Illegal angle_coeff command"); if (narg != 3) error->all(FLERR, "Illegal angle_coeff command: must have 3 arguments");
if (!allocated) allocate(); if (!allocated) allocate();
int ilo, ihi; int ilo, ihi;
@ -234,7 +234,7 @@ void AngleTable::coeff(int narg, char **arg)
// error check on table parameters // error check on table parameters
if (tb->ninput <= 1) error->one(FLERR, "Invalid angle table length"); if (tb->ninput <= 1) error->one(FLERR, "Invalid angle table length: {}", tb->ninput);
double alo, ahi; double alo, ahi;
alo = tb->afile[0]; alo = tb->afile[0];
@ -523,7 +523,7 @@ void AngleTable::param_extract(Table *tb, char *line)
} else if (word == "EQ") { } else if (word == "EQ") {
tb->theta0 = DEG2RAD * values.next_double(); tb->theta0 = DEG2RAD * values.next_double();
} else { } else {
error->one(FLERR, "Invalid keyword in angle table parameters"); error->one(FLERR, "Unknown keyword {} in angle table parameters", word);
} }
} }
} catch (TokenizerException &e) { } catch (TokenizerException &e) {

10
src/MOLECULE/bond_table.cpp
View File

@ -132,7 +132,7 @@ void BondTable::allocate()
void BondTable::settings(int narg, char **arg) void BondTable::settings(int narg, char **arg)
{ {
if (narg != 2) error->all(FLERR, "Illegal bond_style command"); if (narg != 2) error->all(FLERR, "Illegal bond_style command: must have 2 arguments");
tabstyle = NONE; tabstyle = NONE;
if (strcmp(arg[0], "linear") == 0) if (strcmp(arg[0], "linear") == 0)
@ -143,7 +143,7 @@ void BondTable::settings(int narg, char **arg)
error->all(FLERR, "Unknown table style {} in bond style table", arg[0]); error->all(FLERR, "Unknown table style {} in bond style table", arg[0]);
tablength = utils::inumeric(FLERR, arg[1], false, lmp); tablength = utils::inumeric(FLERR, arg[1], false, lmp);
if (tablength < 2) error->all(FLERR, "Illegal number of bond table entries"); if (tablength < 2) error->all(FLERR, "Illegal number of bond table entries: {}", arg[1]);
// delete old tables, since cannot just change settings // delete old tables, since cannot just change settings
@ -166,7 +166,7 @@ void BondTable::settings(int narg, char **arg)
void BondTable::coeff(int narg, char **arg) void BondTable::coeff(int narg, char **arg)
{ {
if (narg != 3) error->all(FLERR, "Illegal bond_coeff command"); if (narg != 3) error->all(FLERR, "Illegal bond_coeff command: must have 3 arguments");
if (!allocated) allocate(); if (!allocated) allocate();
int ilo, ihi; int ilo, ihi;
@ -180,7 +180,7 @@ void BondTable::coeff(int narg, char **arg)
// error check on table parameters // error check on table parameters
if (tb->ninput <= 1) error->all(FLERR, "Invalid bond table length"); if (tb->ninput <= 1) error->all(FLERR, "Invalid bond table length: {}", tb->ninput);
tb->lo = tb->rfile[0]; tb->lo = tb->rfile[0];
tb->hi = tb->rfile[tb->ninput - 1]; tb->hi = tb->rfile[tb->ninput - 1];
@ -481,7 +481,7 @@ void BondTable::param_extract(Table *tb, char *line)
} else if (word == "EQ") { } else if (word == "EQ") {
tb->r0 = values.next_double(); tb->r0 = values.next_double();
} else { } else {
error->one(FLERR, "Invalid keyword in bond table parameters"); error->one(FLERR, "Unknown keyword {} in bond table parameters", word);
} }
} }
} catch (TokenizerException &e) { } catch (TokenizerException &e) {

19
src/MOLECULE/dihedral_table.cpp
View File

@ -697,15 +697,15 @@ void DihedralTable::allocate()
void DihedralTable::settings(int narg, char **arg) void DihedralTable::settings(int narg, char **arg)
{ {
if (narg != 2) error->all(FLERR,"Illegal dihedral_style command"); if (narg != 2) error->all(FLERR,"Illegal dihedral_style command: must have 2 arguments");
if (strcmp(arg[0],"linear") == 0) tabstyle = LINEAR; if (strcmp(arg[0],"linear") == 0) tabstyle = LINEAR;
else if (strcmp(arg[0],"spline") == 0) tabstyle = SPLINE; else if (strcmp(arg[0],"spline") == 0) tabstyle = SPLINE;
else error->all(FLERR,"Unknown table style in dihedral style table"); else error->all(FLERR,"Unknown table style {} in dihedral style table", arg[0]);
tablength = utils::inumeric(FLERR,arg[1],false,lmp); tablength = utils::inumeric(FLERR,arg[1],false,lmp);
if (tablength < 3) if (tablength < 3)
error->all(FLERR,"Illegal number of dihedral table entries"); error->all(FLERR,"Illegal number of dihedral table entries: {}", arg[1]);
// delete old tables, since cannot just change settings // delete old tables, since cannot just change settings
for (int m = 0; m < ntables; m++) free_table(&tables[m]); for (int m = 0; m < ntables; m++) free_table(&tables[m]);
@ -727,7 +727,7 @@ void DihedralTable::settings(int narg, char **arg)
void DihedralTable::coeff(int narg, char **arg) void DihedralTable::coeff(int narg, char **arg)
{ {
if (narg != 3) error->all(FLERR,"Incorrect args for dihedral coefficients"); if (narg != 3) error->all(FLERR,"Illegal dihedral_coeff command: must have 3 arguments");
if (!allocated) allocate(); if (!allocated) allocate();
int ilo,ihi; int ilo,ihi;
@ -748,8 +748,7 @@ void DihedralTable::coeff(int narg, char **arg)
if (tb->ninput < 2) if (tb->ninput < 2)
error->all(FLERR,"Invalid dihedral table length: {}", arg[2]); error->all(FLERR,"Invalid dihedral table length: {}", arg[2]);
else if ((tb->ninput == 2) && (tabstyle == SPLINE)) else if ((tb->ninput == 2) && (tabstyle == SPLINE))
error->all(FLERR,"Invalid dihedral spline table length: {} " error->all(FLERR,"Invalid dihedral spline table length: {} (Try linear)",arg[2]);
"(Try linear)",arg[2]);
// check for monotonicity // check for monotonicity
for (int i=0; i < tb->ninput-1; i++) { for (int i=0; i < tb->ninput-1; i++) {
@ -767,12 +766,10 @@ void DihedralTable::coeff(int narg, char **arg)
double phihi = tb->phifile[tb->ninput-1]; double phihi = tb->phifile[tb->ninput-1];
if (tb->use_degrees) { if (tb->use_degrees) {
if ((phihi - philo) >= 360) if ((phihi - philo) >= 360)
error->all(FLERR,"Dihedral table angle range must be < 360 " error->all(FLERR,"Dihedral table angle range must be < 360 degrees ({}).",arg[2]);
"degrees ({}).",arg[2]);
} else { } else {
if ((phihi - philo) >= MY_2PI) if ((phihi - philo) >= MY_2PI)
error->all(FLERR,"Dihedral table angle range must be < 2*PI " error->all(FLERR,"Dihedral table angle range must be < 2*PI radians ({}).",arg[2]);
"radians ({}).",arg[2]);
} }
// convert phi from degrees to radians // convert phi from degrees to radians
@ -1200,7 +1197,7 @@ void DihedralTable::param_extract(Table *tb, char *line)
checkU_fname = values.next_string(); checkU_fname = values.next_string();
} else if (word == "CHECKF") { } else if (word == "CHECKF") {
checkF_fname = values.next_string(); checkF_fname = values.next_string();
} else error->one(FLERR,"Invalid keyword in dihedral angle table parameters ({})", word); } else error->one(FLERR,"Unknown keyword {} in dihedral table parameters", word);
} }
} catch (TokenizerException &e) { } catch (TokenizerException &e) {
error->one(FLERR, e.what()); error->one(FLERR, e.what());