//! @file vcs_solve_phaseStability.cpp /* * Copyright (2005) Sandia Corporation. Under the terms of * Contract DE-AC04-94AL85000 with Sandia Corporation, the * U.S. Government retains certain rights in this software. */ #include "cantera/equil/vcs_solve.h" #include "cantera/equil/vcs_prob.h" using namespace std; namespace Cantera { int VCS_SOLVE::vcs_PS(VCS_PROB* vprob, int iphase, int printLvl, double& feStable) { // ifunc determines the problem type int ifunc = 0; int iStab = 0; // This function is called to create the private data using the public data. size_t nspecies0 = vprob->nspecies + 10; size_t nelements0 = vprob->ne; size_t nphase0 = vprob->NPhase; vcs_initSizes(nspecies0, nelements0, nphase0); if (ifunc < 0 || ifunc > 2) { plogf("vcs: Unrecognized value of ifunc, %d: bailing!\n", ifunc); return VCS_PUB_BAD; } // This function is called to copy the public data and the current problem // specification into the current object's data structure. int retn = vcs_prob_specifyFully(vprob); if (retn != 0) { plogf("vcs_pub_to_priv returned a bad status, %d: bailing!\n", retn); return retn; } // Prep the problem data // - adjust the identity of any phases // - determine the number of components in the problem retn = vcs_prep_oneTime(printLvl); if (retn != 0) { plogf("vcs_prep_oneTime returned a bad status, %d: bailing!\n", retn); return retn; } // This function is called to copy the current problem into the current // object's data structure. retn = vcs_prob_specify(vprob); if (retn != 0) { plogf("vcs_prob_specify returned a bad status, %d: bailing!\n", retn); return retn; } // Prep the problem data for this particular instantiation of the problem retn = vcs_prep(); if (retn != VCS_SUCCESS) { plogf("vcs_prep returned a bad status, %d: bailing!\n", retn); return retn; } // Check to see if the current problem is well posed. if (!vcs_wellPosed(vprob)) { plogf("vcs has determined the problem is not well posed: Bailing\n"); return VCS_PUB_BAD; } // Store the temperature and pressure in the private global variables m_temperature = vprob->T; m_pressurePA = vprob->PresPA; // Evaluate the standard state free energies at the current temperatures and // pressures. vcs_evalSS_TP(printLvl, printLvl, m_temperature, m_pressurePA); // Prepare the problem data: nondimensionalize the free energies using the // divisor, R * T vcs_nondim_TP(); // Prep the fe field vcs_fePrep_TP(); // Solve the problem at a fixed Temperature and Pressure (all information // concerning Temperature and Pressure has already been derived. The free // energies are now in dimensionless form.) iStab = vcs_solve_phaseStability(iphase, ifunc, feStable, printLvl); // Redimensionalize the free energies using the reverse of vcs_nondim to add // back units. vcs_redim_TP(); vcs_prob_update(vprob); // Return the convergence success flag. return iStab; } int VCS_SOLVE::vcs_solve_phaseStability(const int iph, const int ifunc, double& funcVal, int printLvl) { double test = -1.0E-10; bool usedZeroedSpecies; int iStab = 0; vector_fp sm(m_numElemConstraints*m_numElemConstraints, 0.0); vector_fp ss(m_numElemConstraints, 0.0); vector_fp sa(m_numElemConstraints, 0.0); vector_fp aw(m_numSpeciesTot, 0.0); vector_fp wx(m_numElemConstraints, 0.0); vcs_basopt(false, &aw[0], &sa[0], &sm[0], &ss[0], test, &usedZeroedSpecies); vcs_evaluate_speciesType(); vcs_dfe(VCS_STATECALC_OLD, 0, 0, m_numSpeciesRdc); if (printLvl > 3) { vcs_printSpeciesChemPot(VCS_STATECALC_OLD); } vcs_deltag(0, true, VCS_STATECALC_OLD); if (printLvl > 3) { vcs_printDeltaG(VCS_STATECALC_OLD); } m_deltaGRxn_Deficient = m_deltaGRxn_old; funcVal = vcs_phaseStabilityTest(iph); if (funcVal > 0.0) { iStab = 1; } else { iStab = 0; } return iStab; } }