diff --git a/src/CLASS2/improper_class2.cpp b/src/CLASS2/improper_class2.cpp index 6b6d503d44..628a106300 100644 --- a/src/CLASS2/improper_class2.cpp +++ b/src/CLASS2/improper_class2.cpp @@ -36,7 +36,10 @@ using namespace MathConst; /* ---------------------------------------------------------------------- */ -ImproperClass2::ImproperClass2(LAMMPS *lmp) : Improper(lmp) {} +ImproperClass2::ImproperClass2(LAMMPS *lmp) : Improper(lmp) +{ + writedata = 1; +} /* ---------------------------------------------------------------------- */ @@ -835,3 +838,19 @@ double ImproperClass2::dot(double *a, double *b) { return (a[0]*b[0] + a[1]*b[1] + a[2]*b[2]); } + +/* ---------------------------------------------------------------------- + proc 0 writes to data file +------------------------------------------------------------------------- */ + +void ImproperClass2::write_data(FILE *fp) +{ + for (int i = 1; i <= atom->nimpropertypes; i++) + fprintf(fp,"%d %g %g\n",i,k0[i],chi0[i]); + + fprintf(fp,"\nAngleAngle Coeffs\n\n"); + for (int i = 1; i <= atom->nimpropertypes; i++) + fprintf(fp,"%d %g %g %g %g %g %g\n",i,aa_k1[i],aa_k2[i],aa_k3[i], + aa_theta0_1[i]*180.0/MY_PI,aa_theta0_2[i]*180.0/MY_PI, + aa_theta0_3[i]*180.0/MY_PI); +} diff --git a/src/CLASS2/improper_class2.h b/src/CLASS2/improper_class2.h index 33d460d562..33ddd8cde0 100644 --- a/src/CLASS2/improper_class2.h +++ b/src/CLASS2/improper_class2.h @@ -33,6 +33,7 @@ class ImproperClass2 : public Improper { void coeff(int, char **); void write_restart(FILE *); void read_restart(FILE *); + void write_data(FILE *); protected: double *k0,*chi0;