diff --git a/src/MOLECULE/improper_harmonic.cpp b/src/MOLECULE/improper_harmonic.cpp index b9fda62343..3e4bb35940 100644 --- a/src/MOLECULE/improper_harmonic.cpp +++ b/src/MOLECULE/improper_harmonic.cpp @@ -48,7 +48,7 @@ ImproperHarmonic::~ImproperHarmonic() if (allocated && !copymode) { memory->destroy(setflag); memory->destroy(k); - memory->destroy(chi); + memory->destroy(chi0); } } @@ -131,7 +131,7 @@ void ImproperHarmonic::compute(int eflag, int vflag) // force & energy - domega = acos(c) - chi[type]; + domega = acos(c) - chi0[type]; a = k[type] * domega; if (eflag) eimproper = a * domega; @@ -206,7 +206,7 @@ void ImproperHarmonic::allocate() const int np1 = atom->nimpropertypes + 1; memory->create(k, np1, "improper:k"); - memory->create(chi, np1, "improper:chi"); + memory->create(chi0, np1, "improper:chi0"); memory->create(setflag, np1, "improper:setflag"); for (int i = 1; i < np1; i++) setflag[i] = 0; } @@ -226,12 +226,12 @@ void ImproperHarmonic::coeff(int narg, char **arg) double k_one = utils::numeric(FLERR, arg[1], false, lmp); double chi_one = utils::numeric(FLERR, arg[2], false, lmp); - // convert chi from degrees to radians + // convert chi0 from degrees to radians int count = 0; for (int i = ilo; i <= ihi; i++) { k[i] = k_one; - chi[i] = DEG2RAD * chi_one; + chi0[i] = DEG2RAD * chi_one; setflag[i] = 1; count++; } @@ -246,7 +246,7 @@ void ImproperHarmonic::coeff(int narg, char **arg) void ImproperHarmonic::write_restart(FILE *fp) { fwrite(&k[1], sizeof(double), atom->nimpropertypes, fp); - fwrite(&chi[1], sizeof(double), atom->nimpropertypes, fp); + fwrite(&chi0[1], sizeof(double), atom->nimpropertypes, fp); } /* ---------------------------------------------------------------------- @@ -259,10 +259,10 @@ void ImproperHarmonic::read_restart(FILE *fp) if (comm->me == 0) { utils::sfread(FLERR, &k[1], sizeof(double), atom->nimpropertypes, fp, nullptr, error); - utils::sfread(FLERR, &chi[1], sizeof(double), atom->nimpropertypes, fp, nullptr, error); + utils::sfread(FLERR, &chi0[1], sizeof(double), atom->nimpropertypes, fp, nullptr, error); } MPI_Bcast(&k[1], atom->nimpropertypes, MPI_DOUBLE, 0, world); - MPI_Bcast(&chi[1], atom->nimpropertypes, MPI_DOUBLE, 0, world); + MPI_Bcast(&chi0[1], atom->nimpropertypes, MPI_DOUBLE, 0, world); for (int i = 1; i <= atom->nimpropertypes; i++) setflag[i] = 1; } @@ -274,7 +274,7 @@ void ImproperHarmonic::read_restart(FILE *fp) void ImproperHarmonic::write_data(FILE *fp) { for (int i = 1; i <= atom->nimpropertypes; i++) - fprintf(fp, "%d %g %g\n", i, k[i], RAD2DEG * chi[i]); + fprintf(fp, "%d %g %g\n", i, k[i], RAD2DEG * chi0[i]); } /* ---------------------------------------------------------------------- @@ -285,6 +285,6 @@ void *ImproperHarmonic::extract(const char *str, int &dim) { dim = 1; if (strcmp(str, "k") == 0) return (void *) k; - if (strcmp(str, "chi") == 0) return (void *) chi; + if (strcmp(str, "chi0") == 0) return (void *) chi0; return nullptr; }