From a38b4b1dca59430e57ea804c11dc529d3480cc3f Mon Sep 17 00:00:00 2001 From: Berk Hess Date: Tue, 11 Jun 2013 12:56:05 +0200 Subject: [PATCH] fixed minor g_bar output issues Replaced one s_A by s_B in the help text. Replaced %g by %f in all gmx_fatal calls. Change-Id: I306703eace9c6b3251981d0b9f3a05bdc9c617ff --- src/tools/gmx_bar.c | 25 +++++++++++-------------- 1 file changed, 11 insertions(+), 14 deletions(-) diff --git a/src/tools/gmx_bar.c b/src/tools/gmx_bar.c index dc2da86697..6d150626a7 100644 --- a/src/tools/gmx_bar.c +++ b/src/tools/gmx_bar.c @@ -1195,17 +1195,17 @@ static barres_t *barres_list_create(sim_data_t *sd, int *nres, } else if (!scprev && !sc) { - gmx_fatal(FARGS, "There is no path from lambda=%g -> %g that is covered by foreign lambdas:\ncannot proceed with BAR.\nUse thermodynamic integration of dH/dl by calculating the averages of dH/dl\nwith g_analyze and integrating them.\nAlternatively, use the -extp option if (and only if) the Hamiltonian\ndepends linearly on lambda, which is NOT normally the case.\n", bl->prev->lambda, bl->lambda); + gmx_fatal(FARGS, "There is no path from lambda=%f -> %f that is covered by foreign lambdas:\ncannot proceed with BAR.\nUse thermodynamic integration of dH/dl by calculating the averages of dH/dl\nwith g_analyze and integrating them.\nAlternatively, use the -extp option if (and only if) the Hamiltonian\ndepends linearly on lambda, which is NOT normally the case.\n", bl->prev->lambda, bl->lambda); } /* normal delta H */ if (!scprev) { - gmx_fatal(FARGS, "Could not find a set for foreign lambda = %g\nin the files for lambda = %g", bl->lambda, bl->prev->lambda); + gmx_fatal(FARGS, "Could not find a set for foreign lambda = %f\nin the files for lambda = %f", bl->lambda, bl->prev->lambda); } if (!sc) { - gmx_fatal(FARGS, "Could not find a set for foreign lambda = %g\nin the files for lambda = %g", bl->prev->lambda, bl->lambda); + gmx_fatal(FARGS, "Could not find a set for foreign lambda = %f\nin the files for lambda = %f", bl->prev->lambda, bl->lambda); } br->a = scprev; br->b = sc; @@ -1739,9 +1739,6 @@ static double calc_bar_lowlevel(sample_coll_t *ca, sample_coll_t *cb, { DG1 = 0.5*(DG0 + DG2); - /*printf("Wfac1=%g, Wfac2=%g, beta=%g, DG1=%g\n",Wfac1,Wfac2,beta, - DG1);*/ - /* calculate the BAR averages */ dDG1 = 0.; @@ -2785,7 +2782,7 @@ static void read_bar_xvg_lowlevel(const char *fn, real *temp, xvg_t *ba, { if (ba->temp <= 0) { - gmx_fatal(FARGS, "Found temperature of %g in file '%s'", + gmx_fatal(FARGS, "Found temperature of %f in file '%s'", ba->temp, fn); } } @@ -2946,7 +2943,7 @@ static void read_edr_rawdh_block(samples_t **smp, int *ndu, t_enxblock *blk, (blk->sub[1].nr < 1) ) { gmx_fatal(FARGS, - "Unexpected/corrupted block data in file %s around time %g.", + "Unexpected/corrupted block data in file %s around time %f.", filename, start_time); } @@ -2993,7 +2990,7 @@ static void read_edr_rawdh_block(samples_t **smp, int *ndu, t_enxblock *blk, lambda_vec_print(foreign_lambda, buf, FALSE); lambda_vec_print(s->foreign_lambda, buf2, FALSE); fprintf(stderr, "Got foreign lambda=%s, expected: %s\n", buf, buf2); - gmx_fatal(FARGS, "Corrupted data in file %s around t=%g.", + gmx_fatal(FARGS, "Corrupted data in file %s around t=%f.", filename, start_time); } @@ -3049,7 +3046,7 @@ static samples_t *read_edr_hist_block(int *nsamples, t_enxblock *blk, (blk->sub[1].nr < 2) ) { gmx_fatal(FARGS, - "Unexpected/corrupted block data in file %s around time %g", + "Unexpected/corrupted block data in file %s around time %f", filename, start_time); } @@ -3061,7 +3058,7 @@ static samples_t *read_edr_hist_block(int *nsamples, t_enxblock *blk, if (nhist > 2) { gmx_fatal(FARGS, - "Unexpected/corrupted block data in file %s around time %g", + "Unexpected/corrupted block data in file %s around time %f", filename, start_time); } @@ -3278,7 +3275,7 @@ static void read_barsim_edr(char *fn, real *temp, sim_data_t *sd) if (fr->block[i].nsub < 2) { gmx_fatal(FARGS, - "No lambda vector, but start_lambda=%g\n", + "No lambda vector, but start_lambda=%f\n", old_start_lambda); } n_lambda_vec = fr->block[i].sub[1].ival[1]; @@ -3326,7 +3323,7 @@ static void read_barsim_edr(char *fn, real *temp, sim_data_t *sd) /* check the native lambda */ if (!lambda_vec_same(&start_lambda, native_lambda) ) { - gmx_fatal(FARGS, "Native lambda not constant in file %s: started at %g, and becomes %g at time %g", + gmx_fatal(FARGS, "Native lambda not constant in file %s: started at %f, and becomes %f at time %f", fn, native_lambda, start_lambda, start_time); } /* check the number of samples against the previous number */ @@ -3550,7 +3547,7 @@ int gmx_bar(int argc, char *argv[]) "[TT]*[tt] lam_B: the [GRK]lambda[grk] values for point B.[BR]", "[TT]*[tt] DG: the free energy estimate.[BR]", "[TT]*[tt] s_A: an estimate of the relative entropy of B in A.[BR]", - "[TT]*[tt] s_A: an estimate of the relative entropy of A in B.[BR]", + "[TT]*[tt] s_B: an estimate of the relative entropy of A in B.[BR]", "[TT]*[tt] stdev: an estimate expected per-sample standard deviation.[PAR]", "The relative entropy of both states in each other's ensemble can be ", -- 2.22.0