diff --git a/dump2sq.c b/dump2sq.c index f9de1f4..9c0b8b8 100644 --- a/dump2sq.c +++ b/dump2sq.c @@ -369,7 +369,7 @@ int main(int argn, char **argv){ readheader(f, &head); rewind(f); - if (com.GRmax == -1) com.GRmax = head.lmax*0.5; + if (com.GRmax == -1) com.GRmax = head.lmin*0.5; printf("Maximum cell length = %lf\n", head.lmax); printf("Rmax = %lf\n", com.GRmax); data = malloc(head.atoms * sizeof(DATA)); diff --git a/dump2sq.h b/dump2sq.h index d792020..0fc787b 100644 --- a/dump2sq.h +++ b/dump2sq.h @@ -7,6 +7,7 @@ typedef struct{ double lx, ly, lz; double lmax; + double lmin; double alpha, beta, gamma; double M[3][3]; double M_[3][3]; diff --git a/input.c b/input.c index 36ac090..acf26ca 100644 --- a/input.c +++ b/input.c @@ -7,6 +7,9 @@ void SetMatrix(HEAD *head){ head->lmax = head->lx; if (head->lmax < head->ly) head->lmax = head->ly; if (head->lmax < head->lz) head->lmax = head->lz; + head->lmin = head->lx; + if (head->lmin > head->ly) head->lmin = head->ly; + if (head->lmin > head->lz) head->lmin = head->lz; a = head->lx; b = head->ly;