static void dump_confs(FILE *fplog,int step,gmx_mtop_t *mtop, int start,int homenr,t_commrec *cr, rvec x[],rvec xprime[],matrix box) { char buf[256]; sprintf(buf,"step%db",step); write_constr_pdb(buf,"initial coordinates", mtop,start,homenr,cr,x,box); sprintf(buf,"step%dc",step); write_constr_pdb(buf,"coordinates after constraining", mtop,start,homenr,cr,xprime,box); if (fplog) fprintf(fplog,"Wrote pdb files with previous and current coordinates\n"); fprintf(stderr,"Wrote pdb files with previous and current coordinates\n"); }
static void dump_confs(FILE *fplog,gmx_step_t step,gmx_mtop_t *mtop, int start,int homenr,t_commrec *cr, rvec x[],rvec xprime[],matrix box) { char buf[256],buf2[22]; char *env=getenv("GMX_SUPPRESS_DUMP"); if (env) return; sprintf(buf,"step%sb",gmx_step_str(step,buf2)); write_constr_pdb(buf,"initial coordinates", mtop,start,homenr,cr,x,box); sprintf(buf,"step%sc",gmx_step_str(step,buf2)); write_constr_pdb(buf,"coordinates after constraining", mtop,start,homenr,cr,xprime,box); if (fplog) fprintf(fplog,"Wrote pdb files with previous and current coordinates\n"); fprintf(stderr,"Wrote pdb files with previous and current coordinates\n"); }