diff --git a/src/USER-CG-CMM/angle_sdk.cpp b/src/USER-CG-CMM/angle_sdk.cpp index fef80ea832..0c3d45bbb2 100644 --- a/src/USER-CG-CMM/angle_sdk.cpp +++ b/src/USER-CG-CMM/angle_sdk.cpp @@ -343,6 +343,16 @@ void AngleSDK::read_restart(FILE *fp) for (int i = 1; i <= atom->nangletypes; i++) setflag[i] = 1; } +/* ---------------------------------------------------------------------- + proc 0 writes to data file +------------------------------------------------------------------------- */ + +void AngleSDK::write_data(FILE *fp) +{ + for (int i = 1; i <= atom->nangletypes; i++) + fprintf(fp,"%d %g %g\n",i,k[i],theta0[i]/MY_PI*180.0); +} + /* ---------------------------------------------------------------------- */ void AngleSDK::ev_tally13(int i, int j, int nlocal, int newton_bond, diff --git a/src/USER-CG-CMM/angle_sdk.h b/src/USER-CG-CMM/angle_sdk.h index 8dd7d73705..f4885d5e0d 100644 --- a/src/USER-CG-CMM/angle_sdk.h +++ b/src/USER-CG-CMM/angle_sdk.h @@ -36,6 +36,7 @@ class AngleSDK : public Angle { double equilibrium_angle(int); void write_restart(FILE *); void read_restart(FILE *); + void write_data(FILE *); double single(int, int, int, int); protected: