int VCS_SOLVE::vcs_TP(int ipr, int ip1, int maxit, double T_arg, double pres_arg)
{
/*
* Store the temperature and pressure in the private global variables
*/
m_temperature = T_arg;
m_pressurePA = pres_arg;
/*
* Evaluate the standard state free energies
* at the current temperatures and pressures.
*/
int iconv = vcs_evalSS_TP(ipr, ip1, m_temperature, pres_arg);
/*
* Prepare the problem data:
* ->nondimensionalize the free energies using
* the divisor, R * T
*/
vcs_nondim_TP();
/*
* Prep the fe field
*/
vcs_fePrep_TP();
/*
* Decide whether we need an initial estimate of the solution
* If so, go get one. If not, then
*/
if (m_doEstimateEquil) {
int retn = vcs_inest_TP();
if (retn != VCS_SUCCESS) {
plogf("vcs_inest_TP returned a failure flag\n");
}
}
/*
* 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.)
*/
iconv = vcs_solve_TP(ipr, ip1, maxit);
/*
* Redimensionalize the free energies using
* the reverse of vcs_nondim to add back units.
*/
vcs_redim_TP();
/*
* Return the convergence success flag.
*/
return iconv;
}
int VCS_SOLVE::vcs_TP(int ipr, int ip1, int maxit, double T_arg, double pres_arg)
{
// Store the temperature and pressure in the private global variables
m_temperature = T_arg;
m_pressurePA = pres_arg;
// Evaluate the standard state free energies
// at the current temperatures and pressures.
int iconv = vcs_evalSS_TP(ipr, ip1, m_temperature, pres_arg);
// Prepare the problem data: nondimensionalize the free energies using the
// divisor, R * T
vcs_nondim_TP();
// Prep the fe field
vcs_fePrep_TP();
// Decide whether we need an initial estimate of the solution If so, go get
// one. If not, then
if (m_doEstimateEquil) {
int retn = vcs_inest_TP();
if (retn != VCS_SUCCESS) {
plogf("vcs_inest_TP returned a failure flag\n");
}
}
// 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.)
iconv = vcs_solve_TP(ipr, ip1, maxit);
// Redimensionalize the free energies using the reverse of vcs_nondim to add
// back units.
vcs_redim_TP();
// Return the convergence success flag.
return iconv;
}
