87 lines
3 KiB
Matlab
87 lines
3 KiB
Matlab
function a = equilibrate(a, xy, solver, rtol, maxsteps, maxiter, loglevel)
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% EQUILIBRATE Set the phase to a state of chemical equilibrium.
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%
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% XY -- A two-letter string, which must be one of the set
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% ['TP','TV','HP','SP','SV','UV','PT','VT','PH','PS','VS','VU'].
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% If H, U, S, or V is specified, the value must be the specific
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% value (per unit mass).
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%
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% solver -- specifies the equilibrium solver to use. If solver
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% = 0, a fast solver using the element potential method will be
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% used. If solver > 0, a slower but more robust Gibbs
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% minimization solver will be used. If solver < 0 or
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% unspecified, the fast solver will be tried first, then if it
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% fails the other will be tried.
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%
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% rtol -- the relative error tolerance.
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%
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% maxsteps -- maximum number of steps in composition to take to
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% find a converged solution.
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%
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% maxiter -- for the Gibbs minimization solver only, this
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% specifies the number of 'outer' iterations on T or P when
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% some property pair other than TP is specified.
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%
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% loglevel -- set to a value > 0 to write diagnostic output to
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% a file in HTML format. Larger values generate more detailed
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% information. The file will be named 'equilibrate_log.html.'
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% Subsequent files will be named 'equillibrate_log1.html',
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% etc., so that log files are not overwritten.
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%
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%
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% use the ChemEquil solver by default
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if nargin < 3
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solver = -1;
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end
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if nargin < 4
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rtol = 1.0e-9;
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end
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if nargin < 5
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maxsteps = 1000;
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end
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if nargin < 6
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maxiter = 100;
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end
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if nargin < 7
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loglevel = 0;
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end
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iok = 0;
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iok = thermo_set(a.tp_id, 50, xy, solver, rtol, maxsteps, maxiter, loglevel);
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% $$$ switch xy
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% $$$ case 'TP'
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% $$$ iok = thermo_set(a.tp_id, 50, 104, solver, rtol, maxsteps, loglevel);
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% $$$ case 'TV'
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% $$$ iok = thermo_set(a.tp_id, 50, 100, solver, rtol, maxsteps, loglevel);
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% $$$ case 'HP'
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% $$$ iok = thermo_set(a.tp_id, 50, 101, solver, rtol, maxsteps, loglevel);
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% $$$ case 'SP'
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% $$$ iok = thermo_set(a.tp_id, 50, 102, solver, rtol, maxsteps, loglevel);
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% $$$ case 'SV'
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% $$$ iok = thermo_set(a.tp_id, 50, 107, solver, rtol, maxsteps, loglevel);
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% $$$ case 'UV'
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% $$$ iok = thermo_set(a.tp_id, 50, 105, solver, rtol, maxsteps, loglevel);
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% $$$ case 'PT'
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% $$$ iok = thermo_set(a.tp_id, 50, 104, solver, rtol, maxsteps, loglevel);
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% $$$ case 'VT'
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% $$$ iok = thermo_set(a.tp_id, 50, 100, solver, rtol, maxsteps, loglevel);
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% $$$ case 'PH'
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% $$$ iok = thermo_set(a.tp_id, 50, 101, solver, rtol, maxsteps, loglevel);
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% $$$ case 'PS'
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% $$$ iok = thermo_set(a.tp_id, 50, 102, solver, rtol, maxsteps, loglevel);
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% $$$ case 'VS'
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% $$$ iok = thermo_set(a.tp_id, 50, 107, solver, rtol, maxsteps, loglevel);
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% $$$ case 'VU'
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% $$$ iok = thermo_set(a.tp_id, 50, 105, solver, rtol, maxsteps, loglevel);
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% $$$ otherwise
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% $$$ error('unsupported option')
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% $$$ end
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if iok < 0
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e = geterr;
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if e == 0
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e = 'unknown error';
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end
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error(e);
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end
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