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use enumerators for symbolic constants to flag integrator and linesearch styles

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also a small update to error, warning, and info output
This commit is contained in:
Axel Kohlmeyer
2023-01-09 13:32:04 -05:00
parent d907baac83
commit f88bfbb6af
8 changed files with 58 additions and 59 deletions
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48
src/min_fire.cpp
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@ -1,4 +1,3 @@
// clang-format off
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/, Sandia National Laboratories
@ -48,9 +47,9 @@ void MinFire::init()
// simple parameters validation
if (tmax < tmin) error->all(FLERR,"tmax has to be larger than tmin");
if (dtgrow < 1.0) error->all(FLERR,"dtgrow has to be larger than 1.0");
if (dtshrink > 1.0) error->all(FLERR,"dtshrink has to be smaller than 1.0");
if (tmax < tmin) error->all(FLERR, "tmax has to be larger than tmin");
if (dtgrow < 1.0) error->all(FLERR, "dtgrow has to be larger than 1.0");
if (dtshrink > 1.0) error->all(FLERR, "dtshrink has to be smaller than 1.0");
dt = update->dt;
dtmax = tmax * dt;
@ -69,22 +68,22 @@ void MinFire::setup_style()
// print the parameters used within fire into the log
const char *s1[] = {"eulerimplicit","verlet","leapfrog","eulerexplicit"};
const char *s2[] = {"no","yes"};
const char *integrator_names[] = {"eulerimplicit", "verlet", "leapfrog", "eulerexplicit"};
const char *yesno[] = {"yes", "no"};
if (comm->me == 0 && logfile) {
fprintf(logfile," Parameters for fire: \n"
" dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin "
" integrator halfstepback \n"
" %4g %9i %6g %8g %6g %11g %4g %4g %13s %12s \n",
dmax, delaystep, dtgrow, dtshrink, alpha0, alphashrink, tmax, tmin,
s1[integrator], s2[halfstepback_flag]);
}
if (comm->me == 0)
utils::logmesg(lmp,
" Parameters for {}:\n"
" {:^5} {:^9} {:^6} {:^8} {:^6} {:^11} {:^4} {:^4} {:^14} {:^12} \n"
" {:^5} {:^9} {:^6} {:^8} {:^6} {:^11} {:^4} {:^4} {:^14} {:^12} \n",
update->minimize_style, "dmax", "delaystep", "dtgrow", "dtshrink", "alpha0",
"alphashrink", "tmax", "tmin", "integrator", "halfstepback", dmax, delaystep,
dtgrow, dtshrink, alpha0, alphashrink, tmax, tmin, integrator_names[integrator],
yesno[halfstepback_flag]);
// initialize the velocities
for (int i = 0; i < nlocal; i++)
v[i][0] = v[i][1] = v[i][2] = 0.0;
for (int i = 0; i < nlocal; i++) v[i][0] = v[i][1] = v[i][2] = 0.0;
flagv0 = 1;
}
@ -102,6 +101,7 @@ void MinFire::reset_vectors()
if (nvec) fvec = atom->f[0];
}
// clang-format off
/* ---------------------------------------------------------------------- */
int MinFire::iterate(int maxiter)
@ -116,7 +116,7 @@ int MinFire::iterate(int maxiter)
// Leap Frog integration initialization
if (integrator == 2) {
if (integrator == LEAPFROG) {
double **f = atom->f;
double **v = atom->v;
@ -321,15 +321,9 @@ int MinFire::iterate(int maxiter)
MPI_Allreduce(&dtvone,&dtv,1,MPI_DOUBLE,MPI_MIN,universe->uworld);
}
// Dynamic integration scheme:
// 0: semi-implicit Euler
// 1: velocity Verlet
// 2: leapfrog (initial half step before the iteration loop)
// 3: explicit Euler
// Adapt to requested integration style for dynamics
// Semi-implicit Euler OR Leap Frog integration
if (integrator == 0 || integrator == 2) {
if (integrator == EULERIMPLICIT || integrator == LEAPFROG) {
dtf = dtv * force->ftm2v;
@ -371,7 +365,7 @@ int MinFire::iterate(int maxiter)
// Velocity Verlet integration
} else if (integrator == 1) {
} else if (integrator == VERLET) {
dtf = 0.5 * dtv * force->ftm2v;
@ -429,7 +423,7 @@ int MinFire::iterate(int maxiter)
// Standard Euler integration
} else if (integrator == 3) {
} else if (integrator == EULEREXPLICIT) {
dtf = dtv * force->ftm2v;