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apply clang-format

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This commit is contained in:
Axel Kohlmeyer
2022-06-17 19:37:26 -04:00
parent 3ff998fdb0
commit cbc7669a4f
2 changed files with 19 additions and 26 deletions
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22
src/ML-SNAP/compute_sna_grid.cpp
View File

@ -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);

23
src/ML-SNAP/compute_sna_grid_local.cpp
View File

@ -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);