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Commit JT 092319

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- modified norm input in min_modify
- corrected doc/src/min_modify.txt
- added expression of the norms
- added a min max method in src/min.h
This commit is contained in:
julient31
2019-09-23 11:12:31 -06:00
parent f1563ed988
commit 56e1a05287
13 changed files with 109 additions and 46 deletions
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59
src/min.cpp
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@ -49,6 +49,8 @@
using namespace LAMMPS_NS;
using namespace MathConst;
enum{TWO,MAX}
/* ---------------------------------------------------------------------- */
Min::Min(LAMMPS *lmp) : Pointers(lmp)
@ -56,7 +58,7 @@ Min::Min(LAMMPS *lmp) : Pointers(lmp)
dmax = 0.1;
searchflag = 0;
linestyle = 1;
normstyle = 0;
normstyle = TWO;
elist_global = elist_atom = NULL;
vlist_global = vlist_atom = NULL;
@ -662,8 +664,8 @@ void Min::modify_params(int narg, char **arg)
iarg += 2;
} else if (strcmp(arg[iarg],"norm") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");
if (strcmp(arg[iarg+1],"euclidean") == 0) normstyle = 0;
else if (strcmp(arg[iarg+1],"max") == 0) normstyle = 1;
if (strcmp(arg[iarg+1],"two") == 0) normstyle = TWO;
else if (strcmp(arg[iarg+1],"max") == 0) normstyle = MAX;
else error->all(FLERR,"Illegal min_modify command");
iarg += 2;
} else {
@ -827,6 +829,41 @@ double Min::fnorm_inf()
return norm_inf;
}
/* ----------------------------------------------------------------------
compute and return ||force||_max (inf norm per-vector)
------------------------------------------------------------------------- */
double Min::fnorm_max()
{
int i,n;
double fdotf,*fatom;
double local_norm_max = 0.0;
for (i = 0; i < nvec; i+=3) {
fdotf = fvec[i]*fvec[i]+fvec[i+1]*fvec[i+1]+fvec[i+2]*fvec[i+2];
local_norm_max = MAX(fdotf,local_norm_max);
}
if (nextra_atom) {
for (int m = 0; m < nextra_atom; m++) {
fatom = fextra_atom[m];
n = extra_nlen[m];
for (i = 0; i < n; i+=3)
fdotf = fvec[i]*fvec[i]+fvec[i+1]*fvec[i+1]+fvec[i+2]*fvec[i+2];
local_norm_max = MAX(fdotf,local_norm_max);
}
}
double norm_max = 0.0;
MPI_Allreduce(&local_norm_max,&norm_max,1,MPI_DOUBLE,MPI_MAX,world);
if (nextra_global)
for (i = 0; i < n; i+=3)
fdotf = fvec[i]*fvec[i]+fvec[i+1]*fvec[i+1]+fvec[i+2]*fvec[i+2];
norm_max = MAX(fdotf,norm_max);
return norm_max;
}
/* ----------------------------------------------------------------------
compute and return sum_i||mag. torque_i||_2 (in eV)
------------------------------------------------------------------------- */
@ -842,10 +879,10 @@ double Min::total_torque()
fmsq = ftotsqone = ftotsqall = 0.0;
for (int i = 0; i < nlocal; i++) {
tx = fm[i][1] * sp[i][2] - fm[i][2] * sp[i][1];
ty = fm[i][2] * sp[i][0] - fm[i][0] * sp[i][2];
tz = fm[i][0] * sp[i][1] - fm[i][1] * sp[i][0];
fmsq = tx * tx + ty * ty + tz * tz;
tx = fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1];
ty = fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2];
tz = fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0];
fmsq = tx*tx + ty*ty + tz*tz;
ftotsqone += fmsq;
}
@ -873,10 +910,10 @@ double Min::max_torque()
fmsq = fmaxsqone = fmaxsqall = 0.0;
for (int i = 0; i < nlocal; i++) {
tx = fm[i][1] * sp[i][2] - fm[i][2] * sp[i][1];
ty = fm[i][2] * sp[i][0] - fm[i][0] * sp[i][2];
tz = fm[i][0] * sp[i][1] - fm[i][1] * sp[i][0];
fmsq = tx * tx + ty * ty + tz * tz;
tx = fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1];
ty = fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2];
tz = fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0];
fmsq = tx*tx + ty*ty + tz*tz;
fmaxsqone = MAX(fmaxsqone,fmsq);
}