diff --git a/src/ML-SNAP/compute_sna_grid.cpp b/src/ML-SNAP/compute_sna_grid.cpp index 2a9b9bf672..90df726687 100644 --- a/src/ML-SNAP/compute_sna_grid.cpp +++ b/src/ML-SNAP/compute_sna_grid.cpp @@ -63,19 +63,16 @@ ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) : // process required arguments - memory->create(radelem, ntypes + 1, "sna/grid:radelem"); // offset by 1 to match up with types + memory->create(radelem, ntypes + 1, "sna/grid:radelem"); // offset by 1 to match up with types memory->create(wjelem, ntypes + 1, "sna/grid:wjelem"); rcutfac = utils::numeric(FLERR, arg[3], false, lmp); rfac0 = utils::numeric(FLERR, arg[4], false, lmp); twojmax = utils::inumeric(FLERR, arg[5], false, lmp); + for (int i = 0; i < ntypes; i++) radelem[i + 1] = utils::numeric(FLERR, arg[6 + i], false, lmp); for (int i = 0; i < ntypes; i++) - radelem[i + 1] = - utils::numeric(FLERR, arg[6 + i], false, lmp); - for (int i = 0; i < ntypes; i++) - wjelem[i + 1] = - utils::numeric(FLERR, arg[6 + ntypes + i], false, lmp); + wjelem[i + 1] = utils::numeric(FLERR, arg[6 + ntypes + i], false, lmp); // construct cutsq @@ -125,7 +122,8 @@ ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) : nelements = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); for (int i = 0; i < ntypes; i++) { int jelem = utils::inumeric(FLERR, arg[iarg + 2 + i], false, lmp); - if (jelem < 0 || jelem >= nelements) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command"); + if (jelem < 0 || jelem >= nelements) + error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command"); map[i + 1] = jelem; } iarg += 2 + ntypes; @@ -162,14 +160,12 @@ ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) : } if (switchinnerflag && !(sinnerflag && dinnerflag)) - error->all( - FLERR, - "Illegal compute ", SNAPCOMPUTENAME, " command: switchinnerflag = 1, missing sinner/dinner keyword"); + error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, + " command: switchinnerflag = 1, missing sinner/dinner keyword"); if (!switchinnerflag && (sinnerflag || dinnerflag)) - error->all( - FLERR, - "Illegal compute ", SNAPCOMPUTENAME, " command: switchinnerflag = 0, unexpected sinner/dinner keyword"); + error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, + " command: switchinnerflag = 0, unexpected sinner/dinner keyword"); snaptr = new SNA(lmp, rfac0, twojmax, rmin0, switchflag, bzeroflag, chemflag, bnormflag, wselfallflag, nelements, switchinnerflag); diff --git a/src/ML-SNAP/compute_sna_grid_local.cpp b/src/ML-SNAP/compute_sna_grid_local.cpp index aa18d4c84d..3da5ef4e8a 100644 --- a/src/ML-SNAP/compute_sna_grid_local.cpp +++ b/src/ML-SNAP/compute_sna_grid_local.cpp @@ -63,19 +63,17 @@ ComputeSNAGridLocal::ComputeSNAGridLocal(LAMMPS *lmp, int narg, char **arg) : // process required arguments - memory->create(radelem, ntypes + 1, "sna/grid/local:radelem"); // offset by 1 to match up with types + memory->create(radelem, ntypes + 1, + "sna/grid/local:radelem"); // offset by 1 to match up with types memory->create(wjelem, ntypes + 1, "sna/grid/local:wjelem"); rcutfac = utils::numeric(FLERR, arg[3], false, lmp); rfac0 = utils::numeric(FLERR, arg[4], false, lmp); twojmax = utils::inumeric(FLERR, arg[5], false, lmp); + for (int i = 0; i < ntypes; i++) radelem[i + 1] = utils::numeric(FLERR, arg[6 + i], false, lmp); for (int i = 0; i < ntypes; i++) - radelem[i + 1] = - utils::numeric(FLERR, arg[6 + i], false, lmp); - for (int i = 0; i < ntypes; i++) - wjelem[i + 1] = - utils::numeric(FLERR, arg[6 + ntypes + i], false, lmp); + wjelem[i + 1] = utils::numeric(FLERR, arg[6 + ntypes + i], false, lmp); // construct cutsq @@ -125,7 +123,8 @@ ComputeSNAGridLocal::ComputeSNAGridLocal(LAMMPS *lmp, int narg, char **arg) : nelements = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); for (int i = 0; i < ntypes; i++) { int jelem = utils::inumeric(FLERR, arg[iarg + 2 + i], false, lmp); - if (jelem < 0 || jelem >= nelements) error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command"); + if (jelem < 0 || jelem >= nelements) + error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, " command"); map[i + 1] = jelem; } iarg += 2 + ntypes; @@ -162,14 +161,12 @@ ComputeSNAGridLocal::ComputeSNAGridLocal(LAMMPS *lmp, int narg, char **arg) : } if (switchinnerflag && !(sinnerflag && dinnerflag)) - error->all( - FLERR, - "Illegal compute ", SNAPCOMPUTENAME, " command: switchinnerflag = 1, missing sinner/dinner keyword"); + error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, + " command: switchinnerflag = 1, missing sinner/dinner keyword"); if (!switchinnerflag && (sinnerflag || dinnerflag)) - error->all( - FLERR, - "Illegal compute ", SNAPCOMPUTENAME, " command: switchinnerflag = 0, unexpected sinner/dinner keyword"); + error->all(FLERR, "Illegal compute ", SNAPCOMPUTENAME, + " command: switchinnerflag = 0, unexpected sinner/dinner keyword"); snaptr = new SNA(lmp, rfac0, twojmax, rmin0, switchflag, bzeroflag, chemflag, bnormflag, wselfallflag, nelements, switchinnerflag);