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switched buckled flag in angle_mesocnt to int for Windows MPI compatability

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This commit is contained in:
phankl
2022-08-29 21:24:14 +01:00
parent 0b466bf910
commit 53f1f44d09
2 changed files with 7 additions and 7 deletions
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12
src/MESONT/angle_mesocnt.cpp
View File

@ -203,11 +203,11 @@ void AngleMesoCNT::coeff(int narg, char **arg)
{
if (narg < 1) error->all(FLERR, "Incorrect args for angle coefficients");
bool buckling_one;
int buckling_one;
if (strcmp(arg[1], "buckling") == 0)
buckling_one = true;
buckling_one = 1;
else if (strcmp(arg[1], "harmonic") == 0)
buckling_one = false;
buckling_one = 0;
else
error->all(FLERR,
"Unknown first argument for angle coefficients, must be 'buckling' or 'harmonic'");
@ -315,7 +315,7 @@ double AngleMesoCNT::equilibrium_angle(int i)
void AngleMesoCNT::write_restart(FILE *fp)
{
fwrite(&buckling[1], sizeof(bool), atom->nangletypes, fp);
fwrite(&buckling[1], sizeof(int), atom->nangletypes, fp);
fwrite(&kh[1], sizeof(double), atom->nangletypes, fp);
fwrite(&kb[1], sizeof(double), atom->nangletypes, fp);
fwrite(&thetab[1], sizeof(double), atom->nangletypes, fp);
@ -330,12 +330,12 @@ void AngleMesoCNT::read_restart(FILE *fp)
allocate();
if (comm->me == 0) {
utils::sfread(FLERR, &buckling[1], sizeof(bool), atom->nangletypes, fp, nullptr, error);
utils::sfread(FLERR, &buckling[1], sizeof(int), atom->nangletypes, fp, nullptr, error);
utils::sfread(FLERR, &kh[1], sizeof(double), atom->nangletypes, fp, nullptr, error);
utils::sfread(FLERR, &kb[1], sizeof(double), atom->nangletypes, fp, nullptr, error);
utils::sfread(FLERR, &thetab[1], sizeof(double), atom->nangletypes, fp, nullptr, error);
}
MPI_Bcast(&buckling[1], atom->nangletypes, MPI_CXX_BOOL, 0, world);
MPI_Bcast(&buckling[1], atom->nangletypes, MPI_INT, 0, world);
MPI_Bcast(&kh[1], atom->nangletypes, MPI_DOUBLE, 0, world);
MPI_Bcast(&kb[1], atom->nangletypes, MPI_DOUBLE, 0, world);
MPI_Bcast(&thetab[1], atom->nangletypes, MPI_DOUBLE, 0, world);

2
src/MESONT/angle_mesocnt.h
View File

@ -41,7 +41,7 @@ class AngleMesoCNT : public Angle {
double single(int, int, int, int) override;
protected:
bool *buckling;
int *buckling;
double *kh, *kb, *thetab, *theta0;
virtual void allocate();