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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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26
src/CLASS2/improper_class2.cpp
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@ -17,18 +17,17 @@
#include "improper_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;
@ -153,19 +152,8 @@ void ImproperClass2::compute(int eflag, int vflag)
// angle error check
for (i = 0; i < 3; i++) {
if (costheta[i] == -1.0) {
int me = comm->me;
if (screen) {
error->warning(FLERR,fmt::format("Improper 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][0],x[i1][1],x[i1][2]);
fmt::print(screen," 2nd atom: {} {} {} {}\n",me,x[i2][0],x[i2][1],x[i2][2]);
fmt::print(screen," 3rd atom: {} {} {} {}\n",me,x[i3][0],x[i3][1],x[i3][2]);
fmt::print(screen," 4th atom: {} {} {} {}\n",me,x[i4][0],x[i4][1],x[i4][2]);
}
}
if (costheta[i] == -1.0)
problem(FLERR, i1, i2, i3, i4);
}
for (i = 0; i < 3; i++) {