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fix bug not ported to USER-OMP version and adapt code style

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This commit is contained in:
Axel Kohlmeyer
2021-02-24 20:18:02 -05:00
parent 09192d63a5
commit 8f3675344f
2 changed files with 32 additions and 29 deletions
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11
src/CLASS2/dihedral_class2.cpp
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@ -17,18 +17,17 @@
#include "dihedral_class2.h"
#include <cmath>
#include <cstring>
#include "atom.h"
#include "neighbor.h"
#include "update.h"
#include "comm.h"
#include "error.h"
#include "force.h"
#include "math_const.h"
#include "memory.h"
#include "error.h"
#include "neighbor.h"
#include "update.h"
#include <cmath>
#include <cstring>
using namespace LAMMPS_NS;
using namespace MathConst;

50
src/USER-OMP/dihedral_class2_omp.cpp
View File

@ -15,18 +15,19 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include <cmath>
#include "dihedral_class2_omp.h"
#include "atom.h"
#include "comm.h"
#include "neighbor.h"
#include "force.h"
#include "update.h"
#include "error.h"
#include "force.h"
#include "neighbor.h"
#include "suffix.h"
#include "update.h"
#include <cmath>
#include "omp_compat.h"
using namespace LAMMPS_NS;
#define TOLERANCE 0.05
@ -83,7 +84,6 @@ void DihedralClass2OMP::compute(int eflag, int vflag)
template <int EVFLAG, int EFLAG, int NEWTON_BOND>
void DihedralClass2OMP::eval(int nfrom, int nto, ThrData * const thr)
{
int i1,i2,i3,i4,i,j,k,n,type;
double vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z,vb2xm,vb2ym,vb2zm;
double edihedral;
@ -188,21 +188,14 @@ void DihedralClass2OMP::eval(int nfrom, int nto, ThrData * const thr)
int me = comm->me;
if (screen) {
char str[128];
sprintf(str,"Dihedral problem: %d/%d " BIGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT,
me,thr->get_tid(),update->ntimestep,
atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
error->warning(FLERR,str,0);
fprintf(screen," 1st atom: %d %g %g %g\n",
me,x[i1].x,x[i1].y,x[i1].z);
fprintf(screen," 2nd atom: %d %g %g %g\n",
me,x[i2].x,x[i2].y,x[i2].z);
fprintf(screen," 3rd atom: %d %g %g %g\n",
me,x[i3].x,x[i3].y,x[i3].z);
fprintf(screen," 4th atom: %d %g %g %g\n",
me,x[i4].x,x[i4].y,x[i4].z);
error->warning(FLERR,fmt::format("Dihedral problem: {} {} {} {} {} {}",
me,update->ntimestep,
atom->tag[i1],atom->tag[i2],
atom->tag[i3],atom->tag[i4]));
fmt::print(screen," 1st atom: {} {} {} {}\n",me,x[i1].x,x[i1].y,x[i1].z);
fmt::print(screen," 2nd atom: {} {} {} {}\n",me,x[i2].x,x[i2].y,x[i2].z);
fmt::print(screen," 3rd atom: {} {} {} {}\n",me,x[i3].x,x[i3].y,x[i3].z);
fmt::print(screen," 4th atom: {} {} {} {}\n",me,x[i4].x,x[i4].y,x[i4].z);
}
}
@ -214,6 +207,17 @@ void DihedralClass2OMP::eval(int nfrom, int nto, ThrData * const thr)
sinphi = sqrt(1.0 - c*c);
sinphi = MAX(sinphi,SMALL);
// n123 = vb1 x vb2
double n123x = vb1y*vb2z - vb1z*vb2y;
double n123y = vb1z*vb2x - vb1x*vb2z;
double n123z = vb1x*vb2y - vb1y*vb2x;
double n123_dot_vb3 = n123x*vb3x + n123y*vb3y + n123z*vb3z;
if (n123_dot_vb3 > 0.0) {
phi = -phi;
sinphi = -sinphi;
}
a11 = -c*sb1*s1;
a22 = sb2 * (2.0*costh13*s12 - c*(s1+s2));
a33 = -c*sb3*s2;