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replace replicated Dihedral/Improper problem warning with function in base class

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This commit is contained in:
Axel Kohlmeyer
2021-05-05 16:54:40 -04:00
parent 9f4da1128b
commit 7f034b2ef7
44 changed files with 137 additions and 823 deletions
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18
src/USER-MISC/improper_cossq.cpp
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@ -100,22 +100,8 @@ void ImproperCossq::compute(int eflag, int vflag)
cosphi = (vb3x*vb1x + vb3y*vb1y + vb3z*vb1z)/(rji * rlk);
/* Check that cos(phi) is in the correct limits. */
if (cosphi > 1.0 + TOLERANCE || cosphi < (-1.0 - TOLERANCE)) {
int me = comm->me;
if (screen) {
char str[128];
sprintf(str,"Improper problem: %d " BIGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT,
me,update->ntimestep,
atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
error->warning(FLERR,str);
fprintf(screen," 1st atom: %d %g %g %g\n",me,x[i1][0],x[i1][1],x[i1][2]);
fprintf(screen," 2nd atom: %d %g %g %g\n",me,x[i2][0],x[i2][1],x[i2][2]);
fprintf(screen," 3rd atom: %d %g %g %g\n",me,x[i3][0],x[i3][1],x[i3][2]);
fprintf(screen," 4th atom: %d %g %g %g\n",me,x[i4][0],x[i4][1],x[i4][2]);
}
}
if (cosphi > 1.0 + TOLERANCE || cosphi < (-1.0 - TOLERANCE))
problem(FLERR, i1, i2, i3, i4);
/* Apply corrections to round-off errors. */
if (cosphi > 1.0) cosphi -= SMALL;