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");
}
