diff --git a/src/read_data.cpp b/src/read_data.cpp index e7b14b84d8..40a5d06a50 100644 --- a/src/read_data.cpp +++ b/src/read_data.cpp @@ -147,122 +147,122 @@ void ReadData::command(int narg, char **arg) atoms(); atomflag = 1; } else if (strcmp(keyword,"Velocities") == 0) { - if (atomflag == 0) error->all("Must read Atoms before Velocities"); + if (atomflag == 0) error->one("Must read Atoms before Velocities"); velocities(); } else if (strcmp(keyword,"Ellipsoids") == 0) { if (!avec_ellipsoid) - error->all("Invalid data file section: Ellipsoids"); - if (atomflag == 0) error->all("Must read Atoms before Ellipsoids"); + error->one("Invalid data file section: Ellipsoids"); + if (atomflag == 0) error->one("Must read Atoms before Ellipsoids"); ellipsoids(); } else if (strcmp(keyword,"Bonds") == 0) { if (atom->avec->bonds_allow == 0) - error->all("Invalid data file section: Bonds"); - if (atomflag == 0) error->all("Must read Atoms before Bonds"); + error->one("Invalid data file section: Bonds"); + if (atomflag == 0) error->one("Must read Atoms before Bonds"); bonds(); } else if (strcmp(keyword,"Angles") == 0) { if (atom->avec->angles_allow == 0) - error->all("Invalid data file section: Angles"); - if (atomflag == 0) error->all("Must read Atoms before Angles"); + error->one("Invalid data file section: Angles"); + if (atomflag == 0) error->one("Must read Atoms before Angles"); angles(); } else if (strcmp(keyword,"Dihedrals") == 0) { if (atom->avec->dihedrals_allow == 0) - error->all("Invalid data file section: Dihedrals"); - if (atomflag == 0) error->all("Must read Atoms before Dihedrals"); + error->one("Invalid data file section: Dihedrals"); + if (atomflag == 0) error->one("Must read Atoms before Dihedrals"); dihedrals(); } else if (strcmp(keyword,"Impropers") == 0) { if (atom->avec->impropers_allow == 0) - error->all("Invalid data file section: Impropers"); - if (atomflag == 0) error->all("Must read Atoms before Impropers"); + error->one("Invalid data file section: Impropers"); + if (atomflag == 0) error->one("Must read Atoms before Impropers"); impropers(); } else if (strcmp(keyword,"Masses") == 0) { mass(); } else if (strcmp(keyword,"Pair Coeffs") == 0) { if (force->pair == NULL) - error->all("Must define pair_style before Pair Coeffs"); + error->one("Must define pair_style before Pair Coeffs"); paircoeffs(); } else if (strcmp(keyword,"Bond Coeffs") == 0) { if (atom->avec->bonds_allow == 0) - error->all("Invalid data file section: Bond Coeffs"); + error->one("Invalid data file section: Bond Coeffs"); if (force->bond == NULL) - error->all("Must define bond_style before Bond Coeffs"); + error->one("Must define bond_style before Bond Coeffs"); bondcoeffs(); } else if (strcmp(keyword,"Angle Coeffs") == 0) { if (atom->avec->angles_allow == 0) - error->all("Invalid data file section: Angle Coeffs"); + error->one("Invalid data file section: Angle Coeffs"); if (force->angle == NULL) - error->all("Must define angle_style before Angle Coeffs"); + error->one("Must define angle_style before Angle Coeffs"); anglecoeffs(0); } else if (strcmp(keyword,"Dihedral Coeffs") == 0) { if (atom->avec->dihedrals_allow == 0) - error->all("Invalid data file section: Dihedral Coeffs"); + error->one("Invalid data file section: Dihedral Coeffs"); if (force->dihedral == NULL) - error->all("Must define dihedral_style before Dihedral Coeffs"); + error->one("Must define dihedral_style before Dihedral Coeffs"); dihedralcoeffs(0); } else if (strcmp(keyword,"Improper Coeffs") == 0) { if (atom->avec->impropers_allow == 0) - error->all("Invalid data file section: Improper Coeffs"); + error->one("Invalid data file section: Improper Coeffs"); if (force->improper == NULL) - error->all("Must define improper_style before Improper Coeffs"); + error->one("Must define improper_style before Improper Coeffs"); impropercoeffs(0); } else if (strcmp(keyword,"BondBond Coeffs") == 0) { if (atom->avec->angles_allow == 0) - error->all("Invalid data file section: BondBond Coeffs"); + error->one("Invalid data file section: BondBond Coeffs"); if (force->angle == NULL) - error->all("Must define angle_style before BondBond Coeffs"); + error->one("Must define angle_style before BondBond Coeffs"); anglecoeffs(1); } else if (strcmp(keyword,"BondAngle Coeffs") == 0) { if (atom->avec->angles_allow == 0) - error->all("Invalid data file section: BondAngle Coeffs"); + error->one("Invalid data file section: BondAngle Coeffs"); if (force->angle == NULL) - error->all("Must define angle_style before BondAngle Coeffs"); + error->one("Must define angle_style before BondAngle Coeffs"); anglecoeffs(2); } else if (strcmp(keyword,"MiddleBondTorsion Coeffs") == 0) { if (atom->avec->dihedrals_allow == 0) - error->all("Invalid data file section: MiddleBondTorsion Coeffs"); + error->one("Invalid data file section: MiddleBondTorsion Coeffs"); if (force->dihedral == NULL) - error->all("Must define dihedral_style before MiddleBondTorsion Coeffs"); + error->one("Must define dihedral_style before MiddleBondTorsion Coeffs"); dihedralcoeffs(1); } else if (strcmp(keyword,"EndBondTorsion Coeffs") == 0) { if (atom->avec->dihedrals_allow == 0) - error->all("Invalid data file section: EndBondTorsion Coeffs"); + error->one("Invalid data file section: EndBondTorsion Coeffs"); if (force->dihedral == NULL) - error->all("Must define dihedral_style before EndBondTorsion Coeffs"); + error->one("Must define dihedral_style before EndBondTorsion Coeffs"); dihedralcoeffs(2); } else if (strcmp(keyword,"AngleTorsion Coeffs") == 0) { if (atom->avec->dihedrals_allow == 0) - error->all("Invalid data file section: AngleTorsion Coeffs"); + error->one("Invalid data file section: AngleTorsion Coeffs"); if (force->dihedral == NULL) - error->all("Must define dihedral_style before AngleTorsion Coeffs"); + error->one("Must define dihedral_style before AngleTorsion Coeffs"); dihedralcoeffs(3); } else if (strcmp(keyword,"AngleAngleTorsion Coeffs") == 0) { if (atom->avec->dihedrals_allow == 0) - error->all("Invalid data file section: AngleAngleTorsion Coeffs"); + error->one("Invalid data file section: AngleAngleTorsion Coeffs"); if (force->dihedral == NULL) - error->all("Must define dihedral_style before AngleAngleTorsion Coeffs"); + error->one("Must define dihedral_style before AngleAngleTorsion Coeffs"); dihedralcoeffs(4); } else if (strcmp(keyword,"BondBond13 Coeffs") == 0) { if (atom->avec->dihedrals_allow == 0) - error->all("Invalid data file section: BondBond13 Coeffs"); + error->one("Invalid data file section: BondBond13 Coeffs"); if (force->dihedral == NULL) - error->all("Must define dihedral_style before BondBond13 Coeffs"); + error->one("Must define dihedral_style before BondBond13 Coeffs"); dihedralcoeffs(5); } else if (strcmp(keyword,"AngleAngle Coeffs") == 0) { if (atom->avec->impropers_allow == 0) - error->all("Invalid data file section: AngleAngle Coeffs"); + error->one("Invalid data file section: AngleAngle Coeffs"); if (force->improper == NULL) - error->all("Must define improper_style before AngleAngle Coeffs"); + error->one("Must define improper_style before AngleAngle Coeffs"); impropercoeffs(1); } else { char str[128]; sprintf(str,"Unknown identifier in data file: %s",keyword); - error->all(str); + error->one(str); } parse_keyword(0,1); @@ -277,7 +277,7 @@ void ReadData::command(int narg, char **arg) // error if natoms > 0 yet no atoms were read - if (atom->natoms > 0 && atomflag == 0) error->all("No atoms in data file"); + if (atom->natoms > 0 && atomflag == 0) error->one("No atoms in data file"); // create bond topology now that system is defined @@ -374,7 +374,7 @@ void ReadData::header(int flag) else if (strstr(line,"ellipsoids")) { if (!avec_ellipsoid) - error->all("No ellipsoids allowed with this atom style"); + error->one("No ellipsoids allowed with this atom style"); sscanf(line,BIGINT_FORMAT,&nellipsoids); } @@ -398,7 +398,7 @@ void ReadData::header(int flag) atom->ndihedrals < 0 || atom->ndihedrals > MAXBIGINT || atom->nimpropers < 0 || atom->nimpropers > MAXBIGINT) { if (flag == 0) error->one("System in data file is too big"); - else error->all("System in data file is too big"); + else error->one("System in data file is too big"); } // check that exiting string is a valid section keyword @@ -409,7 +409,7 @@ void ReadData::header(int flag) if (n == NSECTIONS) { char str[128]; sprintf(str,"Unknown identifier in data file: %s",keyword); - error->all(str); + error->one(str); } // error check on consistency of header values @@ -1031,86 +1031,86 @@ void ReadData::scan(int &bond_per_atom, int &angle_per_atom, else if (strcmp(keyword,"Ellipsoids") == 0) { if (!avec_ellipsoid) - error->all("Invalid data file section: Ellipsoids"); + error->one("Invalid data file section: Ellipsoids"); ellipsoid_flag = 1; skip_lines(nellipsoids); } else if (strcmp(keyword,"Pair Coeffs") == 0) { if (force->pair == NULL) - error->all("Must define pair_style before Pair Coeffs"); + error->one("Must define pair_style before Pair Coeffs"); skip_lines(atom->ntypes); } else if (strcmp(keyword,"Bond Coeffs") == 0) { if (atom->avec->bonds_allow == 0) - error->all("Invalid data file section: Bond Coeffs"); + error->one("Invalid data file section: Bond Coeffs"); if (force->bond == NULL) - error->all("Must define bond_style before Bond Coeffs"); + error->one("Must define bond_style before Bond Coeffs"); skip_lines(atom->nbondtypes); } else if (strcmp(keyword,"Angle Coeffs") == 0) { if (atom->avec->angles_allow == 0) - error->all("Invalid data file section: Angle Coeffs"); + error->one("Invalid data file section: Angle Coeffs"); if (force->angle == NULL) - error->all("Must define angle_style before Angle Coeffs"); + error->one("Must define angle_style before Angle Coeffs"); skip_lines(atom->nangletypes); } else if (strcmp(keyword,"Dihedral Coeffs") == 0) { skip_lines(atom->ndihedraltypes); if (atom->avec->dihedrals_allow == 0) - error->all("Invalid data file section: Dihedral Coeffs"); + error->one("Invalid data file section: Dihedral Coeffs"); if (force->dihedral == NULL) - error->all("Must define dihedral_style before Dihedral Coeffs"); + error->one("Must define dihedral_style before Dihedral Coeffs"); } else if (strcmp(keyword,"Improper Coeffs") == 0) { if (atom->avec->impropers_allow == 0) - error->all("Invalid data file section: Improper Coeffs"); + error->one("Invalid data file section: Improper Coeffs"); if (force->improper == NULL) - error->all("Must define improper_style before Improper Coeffs"); + error->one("Must define improper_style before Improper Coeffs"); skip_lines(atom->nimpropertypes); } else if (strcmp(keyword,"BondBond Coeffs") == 0) { if (atom->avec->angles_allow == 0) - error->all("Invalid data file section: BondBond Coeffs"); + error->one("Invalid data file section: BondBond Coeffs"); if (force->angle == NULL) - error->all("Must define angle_style before BondBond Coeffs"); + error->one("Must define angle_style before BondBond Coeffs"); skip_lines(atom->nangletypes); } else if (strcmp(keyword,"BondAngle Coeffs") == 0) { if (atom->avec->angles_allow == 0) - error->all("Invalid data file section: BondAngle Coeffs"); + error->one("Invalid data file section: BondAngle Coeffs"); if (force->angle == NULL) - error->all("Must define angle_style before BondAngle Coeffs"); + error->one("Must define angle_style before BondAngle Coeffs"); skip_lines(atom->nangletypes); } else if (strcmp(keyword,"MiddleBondTorsion Coeffs") == 0) { if (atom->avec->dihedrals_allow == 0) - error->all("Invalid data file section: MiddleBondTorsion Coeffs"); + error->one("Invalid data file section: MiddleBondTorsion Coeffs"); if (force->dihedral == NULL) - error->all("Must define dihedral_style before MiddleBondTorsion Coeffs"); + error->one("Must define dihedral_style before MiddleBondTorsion Coeffs"); skip_lines(atom->ndihedraltypes); } else if (strcmp(keyword,"EndBondTorsion Coeffs") == 0) { if (atom->avec->dihedrals_allow == 0) - error->all("Invalid data file section: EndBondTorsion Coeffs"); + error->one("Invalid data file section: EndBondTorsion Coeffs"); if (force->dihedral == NULL) - error->all("Must define dihedral_style before EndBondTorsion Coeffs"); + error->one("Must define dihedral_style before EndBondTorsion Coeffs"); skip_lines(atom->ndihedraltypes); } else if (strcmp(keyword,"AngleTorsion Coeffs") == 0) { if (atom->avec->dihedrals_allow == 0) - error->all("Invalid data file section: AngleTorsion Coeffs"); + error->one("Invalid data file section: AngleTorsion Coeffs"); if (force->dihedral == NULL) - error->all("Must define dihedral_style before AngleTorsion Coeffs"); + error->one("Must define dihedral_style before AngleTorsion Coeffs"); skip_lines(atom->ndihedraltypes); } else if (strcmp(keyword,"AngleAngleTorsion Coeffs") == 0) { if (atom->avec->dihedrals_allow == 0) - error->all("Invalid data file section: AngleAngleTorsion Coeffs"); + error->one("Invalid data file section: AngleAngleTorsion Coeffs"); if (force->dihedral == NULL) - error->all("Must define dihedral_style before AngleAngleTorsion Coeffs"); + error->one("Must define dihedral_style before AngleAngleTorsion Coeffs"); skip_lines(atom->ndihedraltypes); } else if (strcmp(keyword,"BondBond13 Coeffs") == 0) { if (atom->avec->dihedrals_allow == 0) - error->all("Invalid data file section: BondBond13 Coeffs"); + error->one("Invalid data file section: BondBond13 Coeffs"); if (force->dihedral == NULL) - error->all("Must define dihedral_style before BondBond13 Coeffs"); + error->one("Must define dihedral_style before BondBond13 Coeffs"); skip_lines(atom->ndihedraltypes); } else if (strcmp(keyword,"AngleAngle Coeffs") == 0) { if (atom->avec->impropers_allow == 0) - error->all("Invalid data file section: AngleAngle Coeffs"); + error->one("Invalid data file section: AngleAngle Coeffs"); if (force->improper == NULL) - error->all("Must define improper_style before AngleAngle Coeffs"); + error->one("Must define improper_style before AngleAngle Coeffs"); skip_lines(atom->nimpropertypes); } else if (strcmp(keyword,"Bonds") == 0) {