From fbde6338ec88ba97d148987871be2ed41c76f2d5 Mon Sep 17 00:00:00 2001 From: David Parkhurst Date: Tue, 19 Nov 2019 09:31:10 -0700 Subject: [PATCH] Fixing Linux compiler warnings, checking in new regression test files. --- cvode.cpp | 5 +- model.cpp | 163 +++++++++++++++++++++++++------------------------- transport.cpp | 19 +++--- 3 files changed, 98 insertions(+), 89 deletions(-) diff --git a/cvode.cpp b/cvode.cpp index 58c5bccd..e3331bc7 100644 --- a/cvode.cpp +++ b/cvode.cpp @@ -3590,7 +3590,8 @@ CVsldet(CVodeMem cv_mem) realtype smink, smaxk, sumrat, sumrsq, vmin, vmax, drrmax, adrr; realtype /*small_cvode,*/ tem, sqmax, saqk, qp, s, sqmaxk, saqj, sqmin; realtype rsa, rsb, rsc, rsd, rse, rd1a, rd1b, rd1c, rd1d; - realtype rd2a, rd2b, rd2c, rd3a, rd3b, cest1, corr1; + //realtype rd2a, rd2b, rd2c, rd3a, rd3b, cest1, corr1; + realtype rd2a, rd2b, rd2c, rd3a, cest1, corr1; realtype ratp, ratm, qfac1, qfac2, bb, rrb; /* The following are cutoffs and tolerances used by this routine */ @@ -3854,7 +3855,7 @@ CVsldet(CVodeMem cv_mem) rd2b = rd1b - rd1c; rd2c = rd1c - rd1d; rd3a = rd2a - rd2b; - rd3b = rd2b - rd2c; + //rd3b = rd2b - rd2c; /* rd3b = rd3b; */ if (ABS(rd1b) < TINY * smax[k]) diff --git a/model.cpp b/model.cpp index 5f8ed8a3..ad102955 100644 --- a/model.cpp +++ b/model.cpp @@ -687,98 +687,99 @@ gammas(LDBLE mu) */ if (calculating_deriv) continue; - LDBLE coef, z; - for (j = 1; s_x[i]->rxn_x->token[j].s != NULL; j++) { - if (s_x[i]->rxn_x->token[j].s->type == EX) + LDBLE coef = 0, z = 0; + for (j = 1; s_x[i]->rxn_x->token[j].s != NULL; j++) { - s_x[i]->alk = - s_x[i]->rxn_x->token[j].s->primary->unknown->moles; - //break; + if (s_x[i]->rxn_x->token[j].s->type == EX) + { + s_x[i]->alk = + s_x[i]->rxn_x->token[j].s->primary->unknown->moles; + //break; + } + else if (s_x[i]->rxn_x->token[j].s->type <= HPLUS) + { + coef = s_x[i]->rxn_x->token[j].coef; + z = s_x[i]->rxn_x->token[j].s->z; + } } - else if (s_x[i]->rxn_x->token[j].s->type <= HPLUS) + if (!use.Get_exchange_ptr()->Get_pitzer_exchange_gammas()) { - coef = s_x[i]->rxn_x->token[j].coef; - z = s_x[i]->rxn_x->token[j].s->z; - } - } - if (!use.Get_exchange_ptr()->Get_pitzer_exchange_gammas()) - { - if (s_x[i]->primary != NULL) - { - s_x[i]->lg = 0.0; - s_x[i]->dg = 0.0; - } - else - { - if (s_x[i]->alk <= 0) + if (s_x[i]->primary != NULL) + { s_x[i]->lg = 0.0; + s_x[i]->dg = 0.0; + } else - s_x[i]->lg = log10(fabs(s_x[i]->equiv) / s_x[i]->alk); - s_x[i]->dg = 0.0; + { + if (s_x[i]->alk <= 0) + s_x[i]->lg = 0.0; + else + s_x[i]->lg = log10(fabs(s_x[i]->equiv) / s_x[i]->alk); + s_x[i]->dg = 0.0; + } } - } - else if (s_x[i]->exch_gflag == 1 && s_x[i]->alk > 0) - { - /* Davies */ - s_x[i]->lg = -coef * z * z * a * - (muhalf / (1.0 + muhalf) - 0.3 * mu) + - log10(fabs(s_x[i]->equiv) / s_x[i]->alk); - s_x[i]->dg = - c1 * coef * z * z * s_x[i]->moles; - } - else if (s_x[i]->exch_gflag == 2 && s_x[i]->alk > 0) - { - /* Extended D-H, WATEQ D-H */ - s_x[i]->lg = coef * (-a * muhalf * z * z / - (1.0 + s_x[i]->dha * b * muhalf) + s_x[i]->dhb * mu) + - log10(fabs(s_x[i]->equiv) / s_x[i]->alk); - s_x[i]->dg = coef * (c2 * z * z / - ((1.0 + s_x[i]->dha * b * muhalf) * (1.0 + s_x[i]->dha * b * muhalf)) + - s_x[i]->dhb) * LOG_10 * s_x[i]->moles; - } - else if (s_x[i]->exch_gflag == 7 && s_x[i]->alk > 0) - { - if (llnl_count_temp > 0) + else if (s_x[i]->exch_gflag == 1 && s_x[i]->alk > 0) { - s_x[i]->lg = - coef * (-a_llnl * muhalf * z * z / - (1.0 + s_x[i]->dha * b_llnl * muhalf) + - bdot_llnl * mu) + + /* Davies */ + s_x[i]->lg = -coef * z * z * a * + (muhalf / (1.0 + muhalf) - 0.3 * mu) + log10(fabs(s_x[i]->equiv) / s_x[i]->alk); s_x[i]->dg = - coef * (c2_llnl * z * z / - ((1.0 + s_x[i]->dha * b_llnl * muhalf) * (1.0 + s_x[i]->dha * b_llnl * muhalf)) + - bdot_llnl) * LOG_10 * s_x[i]->moles; + c1 * coef * z * z * s_x[i]->moles; } - else + else if (s_x[i]->exch_gflag == 2 && s_x[i]->alk > 0) { - error_msg("LLNL_AQUEOUS_MODEL_PARAMETERS not defined.", - STOP); + /* Extended D-H, WATEQ D-H */ + s_x[i]->lg = coef * (-a * muhalf * z * z / + (1.0 + s_x[i]->dha * b * muhalf) + s_x[i]->dhb * mu) + + log10(fabs(s_x[i]->equiv) / s_x[i]->alk); + s_x[i]->dg = coef * (c2 * z * z / + ((1.0 + s_x[i]->dha * b * muhalf) * (1.0 + s_x[i]->dha * b * muhalf)) + + s_x[i]->dhb) * LOG_10 * s_x[i]->moles; } - } - else - { -/* - * Master species is a dummy variable with meaningless activity and mass - */ - if (s_x[i]->primary != NULL) + else if (s_x[i]->exch_gflag == 7 && s_x[i]->alk > 0) { - s_x[i]->lg = 0.0; - s_x[i]->dg = 0.0; - } - else - { - if (s_x[i]->alk <= 0) - s_x[i]->lg = 0.0; + if (llnl_count_temp > 0) + { + s_x[i]->lg = + coef * (-a_llnl * muhalf * z * z / + (1.0 + s_x[i]->dha * b_llnl * muhalf) + + bdot_llnl * mu) + + log10(fabs(s_x[i]->equiv) / s_x[i]->alk); + s_x[i]->dg = + coef * (c2_llnl * z * z / + ((1.0 + s_x[i]->dha * b_llnl * muhalf) * (1.0 + s_x[i]->dha * b_llnl * muhalf)) + + bdot_llnl) * LOG_10 * s_x[i]->moles; + } else - s_x[i]->lg = log10(fabs(s_x[i]->equiv) / s_x[i]->alk); - s_x[i]->dg = 0.0; + { + error_msg("LLNL_AQUEOUS_MODEL_PARAMETERS not defined.", + STOP); + } } + else + { + /* + * Master species is a dummy variable with meaningless activity and mass + */ + if (s_x[i]->primary != NULL) + { + s_x[i]->lg = 0.0; + s_x[i]->dg = 0.0; + } + else + { + if (s_x[i]->alk <= 0) + s_x[i]->lg = 0.0; + else + s_x[i]->lg = log10(fabs(s_x[i]->equiv) / s_x[i]->alk); + s_x[i]->dg = 0.0; + } + } + if (s_x[i]->a_f && s_x[i]->primary == NULL && s_x[i]->moles) + gammas_a_f(i); // appt } - if (s_x[i]->a_f && s_x[i]->primary == NULL && s_x[i]->moles) - gammas_a_f(i); // appt - break; case 5: /* Always 1.0 */ s_x[i]->lg = 0.0; @@ -879,7 +880,8 @@ int Phreeqc::gammas_a_f(int i1) /* ------------------------------------------------------------------------------- */ { int i, j; - LDBLE d2, d3, coef = 0, sum = 0; + //LDBLE d2, d3, coef = 0, sum = 0; + LDBLE d2, d3, sum = 0; char name[MAX_LENGTH]; //struct master *m_ptr; @@ -2219,7 +2221,7 @@ mb_ss(void) { cxxSS *ss_ptr = ss_ptrs[i]; total_moles = 0; - bool ss_in = true; + //bool ss_in = true; for (size_t j = 0; j < ss_ptr->Get_ss_comps().size(); j++) { int l; @@ -3020,7 +3022,8 @@ ss_binary(cxxSS *ss_ptr) /* ---------------------------------------------------------------------- */ { LDBLE nb, nc, n_tot, xb, xc, dnb, dnc, l_a0, l_a1; - LDBLE xb2, xb3, xb4, xc2, xc3; + //LDBLE xb2, xb3, xb4, xc2, xc3; + LDBLE xb2, xb3, xc2; LDBLE xb1, xc1; /* * component 0 is major component @@ -3107,10 +3110,10 @@ ss_binary(cxxSS *ss_ptr) comp1_ptr->Get_log10_lambda(); xc2 = xc * xc; - xc3 = xc2 * xc; + //xc3 = xc2 * xc; xb2 = xb * xb; xb3 = xb2 * xb; - xb4 = xb3 * xb; + //xb4 = xb3 * xb; /* xb4 = xb4; */ /* xc3 = xc3; */ diff --git a/transport.cpp b/transport.cpp index 4ab26d5d..ab6beb50 100644 --- a/transport.cpp +++ b/transport.cpp @@ -2025,7 +2025,7 @@ fill_spec(int l_cell_no, int ref_cell) malloc_error(); sol_D[l_cell_no].spec_size = i3 + count_spec + 1 + size_xt; } - for (i1; i1 < i2; i1++) + for (; i1 < i2; i1++) // i1 is loop variable { memmove(&sol_D[l_cell_no].spec[i1], &sol_D[ref_cell].spec[i1], sizeof(struct spec)); sol_D[l_cell_no].spec[i1].c = 0.0; @@ -2098,7 +2098,7 @@ fill_spec(int l_cell_no, int ref_cell) sol_D[i1].spec_size = i2 + size_xt; } i2--; - for (i2; i2 > i3; i2--) + for (; i2 > i3; i2--) // i2 is loop variable sol_D[i1].spec[i2] = sol_D[i1].spec[i2 - 1]; memmove(&sol_D[i1].spec[i2], &sol_D[l_cell_no].spec[i2], sizeof(struct spec)); @@ -2189,9 +2189,9 @@ diffuse_implicit(LDBLE DDt, int stagnant) int i, icell, cp, comp; // ifirst = (bcon_first == 2 ? 1 : 0); ilast = (bcon_last == 2 ? count_cells - 1 : count_cells); int ifirst, ilast; - int i_1, i0, i1, i2; + int i_1, i0, i1, i2 = 0; double mfr, mfr1, max_b = 0, b, grad, dVc, j_0e, min_dif_M = pow(10, min_dif_LM); - LDBLE dum1, dum2, dum_stag, min_mol; + LDBLE dum1, dum2, dum_stag = 0.0, min_mol; LDBLE dum = 0; cxxSurfaceCharge * charge_ptr = NULL; @@ -2789,10 +2789,15 @@ diffuse_implicit(LDBLE DDt, int stagnant) for (i = ifirst + 1; i < ilast; i++) { dVc = current_cells[i].R * (current_x - current_cells[i].dif); - if ((dV_dcell && dVc * j_0e > 0 || - (dV_dcell > 0 && (cell_data[i].potV + dVc) > (cell_data[count_cells + 1].potV)) || - (dV_dcell < 0 && (cell_data[i].potV + dVc) < (cell_data[count_cells + 1].potV)))) + //if (((dV_dcell && (dVc * j_0e > 0)) || + // (dV_dcell > 0 && (cell_data[i].potV + dVc) > (cell_data[count_cells + 1].potV)) || + // (dV_dcell < 0 && (cell_data[i].potV + dVc) < (cell_data[count_cells + 1].potV)))) + if ((dV_dcell && (dVc * j_0e > 0)) || + ((dV_dcell > 0) && ((cell_data[i].potV + dVc) > cell_data[count_cells + 1].potV)) || + ((dV_dcell < 0) && ((cell_data[i].potV + dVc) < cell_data[count_cells + 1].potV))) + { dVc = (cell_data[count_cells + 1].potV - cell_data[i].potV) / (count_cells + 1 - i); + } cell_data[i + 1].potV = cell_data[i].potV + dVc; } if (!dV_dcell || fix_current)