Commit 04212d2b authored by James W. Barnett's avatar James W. Barnett Committed by Gerrit Code Review
Browse files

Remove lambda from print_ebin_header.

Fixes #1773.

Change-Id: I7392623e4ead2568c764847a06391f0ddee4ea2c
parent 5aaf33f2
......@@ -1324,13 +1324,13 @@ static void pprint(FILE *log, const char *s, t_mdebin *md)
fprintf(log, "\n");
}
void print_ebin_header(FILE *log, gmx_int64_t steps, double time, real lambda)
void print_ebin_header(FILE *log, gmx_int64_t steps, double time)
{
char buf[22];
fprintf(log, " %12s %12s %12s\n"
" %12s %12.5f %12.5f\n\n",
"Step", "Time", "Lambda", gmx_step_str(steps, buf), time, lambda);
fprintf(log, " %12s %12s\n"
" %12s %12.5f\n\n",
"Step", "Time", gmx_step_str(steps, buf), time);
}
void print_ebin(ener_file_t fp_ene, gmx_bool bEne, gmx_bool bDR, gmx_bool bOR,
......
......@@ -146,7 +146,7 @@ void upd_mdebin(t_mdebin *md,
void upd_mdebin_step(t_mdebin *md);
/* Updates only the step count in md */
void print_ebin_header(FILE *log, gmx_int64_t steps, double time, real lamb);
void print_ebin_header(FILE *log, gmx_int64_t steps, double time);
void print_ebin(ener_file_t fp_ene, gmx_bool bEne, gmx_bool bDR, gmx_bool bOR,
FILE *log,
......
......@@ -1094,7 +1094,7 @@ double do_cg(FILE *fplog, t_commrec *cr,
mdatoms->tmass, enerd, &s_min->s, inputrec->fepvals, inputrec->expandedvals, s_min->s.box,
NULL, NULL, vir, pres, NULL, mu_tot, constr);
print_ebin_header(fplog, step, step, s_min->s.lambda[efptFEP]);
print_ebin_header(fplog, step, step);
print_ebin(mdoutf_get_fp_ene(outf), TRUE, FALSE, FALSE, fplog, step, step, eprNORMAL,
TRUE, mdebin, fcd, &(top_global->groups), &(inputrec->opts));
}
......@@ -1531,7 +1531,7 @@ double do_cg(FILE *fplog, t_commrec *cr,
if (do_log)
{
print_ebin_header(fplog, step, step, s_min->s.lambda[efptFEP]);
print_ebin_header(fplog, step, step);
}
print_ebin(mdoutf_get_fp_ene(outf), do_ene, FALSE, FALSE,
do_log ? fplog : NULL, step, step, eprNORMAL,
......@@ -1577,7 +1577,7 @@ double do_cg(FILE *fplog, t_commrec *cr,
if (!do_log)
{
/* Write final value to log since we didn't do anything the last step */
print_ebin_header(fplog, step, step, s_min->s.lambda[efptFEP]);
print_ebin_header(fplog, step, step);
}
if (!do_ene || !do_log)
{
......@@ -1820,7 +1820,7 @@ double do_lbfgs(FILE *fplog, t_commrec *cr,
mdatoms->tmass, enerd, state_global, inputrec->fepvals, inputrec->expandedvals, state_global->box,
NULL, NULL, vir, pres, NULL, mu_tot, constr);
print_ebin_header(fplog, step, step, state_global->lambda[efptFEP]);
print_ebin_header(fplog, step, step);
print_ebin(mdoutf_get_fp_ene(outf), TRUE, FALSE, FALSE, fplog, step, step, eprNORMAL,
TRUE, mdebin, fcd, &(top_global->groups), &(inputrec->opts));
}
......@@ -2366,7 +2366,7 @@ double do_lbfgs(FILE *fplog, t_commrec *cr,
do_ene = do_per_step(step, inputrec->nstenergy);
if (do_log)
{
print_ebin_header(fplog, step, step, state_global->lambda[efptFEP]);
print_ebin_header(fplog, step, step);
}
print_ebin(mdoutf_get_fp_ene(outf), do_ene, FALSE, FALSE,
do_log ? fplog : NULL, step, step, eprNORMAL,
......@@ -2412,7 +2412,7 @@ double do_lbfgs(FILE *fplog, t_commrec *cr,
*/
if (!do_log) /* Write final value to log since we didn't do anythin last step */
{
print_ebin_header(fplog, step, step, state_global->lambda[efptFEP]);
print_ebin_header(fplog, step, step);
}
if (!do_ene || !do_log) /* Write final energy file entries */
{
......@@ -2579,7 +2579,7 @@ double do_steep(FILE *fplog, t_commrec *cr,
if (MASTER(cr))
{
print_ebin_header(fplog, count, count, s_try->s.lambda[efptFEP]);
print_ebin_header(fplog, count, count);
}
if (count == 0)
......
......@@ -972,7 +972,7 @@ double gmx::do_md(FILE *fplog, t_commrec *cr, int nfile, const t_filenm fnm[],
if (MASTER(cr) && do_log)
{
print_ebin_header(fplog, step, t, state->lambda[efptFEP]); /* can we improve the information printed here? */
print_ebin_header(fplog, step, t); /* can we improve the information printed here? */
}
if (ir->efep != efepNO)
......
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