*** empty log message ***
This commit is contained in:
Dave Goodwin
parent
660e5a7812
commit
ca65c77427
14 changed files with 2010 additions and 1197 deletions
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@ -1375,28 +1375,6 @@ class stoichiometric_liquid(stoichiometric_solid):
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species, density, transport,
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initial_state, options)
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## class pure_solid(stoichiometric_solid):
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## """Deprecated. Use stoichiometric_solid"""
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## def __init__(self,
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## name = '',
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## elements = '',
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## species = '',
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## density = -1.0,
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## transport = 'None',
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## initial_state = None,
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## options = []):
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## stoichiometric_solid.__init__(self, name, 3, elements,
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## species, 'none',
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## initial_state, options)
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## self._dens = density
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## self._pure = 1
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## if self._dens < 0.0:
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## raise CTI_Error('density must be specified.')
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## self._tr = transport
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## print 'WARNING: entry type pure_solid is deprecated.'
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## print 'Use stoichiometric_solid instead.'
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class metal(phase):
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"""A metal."""
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@ -1464,30 +1442,44 @@ class incompressible_solid(phase):
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k['model'] = 'none'
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class lattice:
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def __init__(self, name = '', site_density = -1.0,
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class lattice(phase):
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def __init__(self, name = '',
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elements = '',
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species = '',
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reactions = 'none',
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transport = 'None',
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initial_state = None,
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options = [],
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site_density = -1.0,
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vacancy_species = ''):
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self._name = name
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phase.__init__(self, name, 3, elements, species, 'none',
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initial_state, options)
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self._tr = transport
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self._n = site_density
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self._vac = vacancy_species
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self._species = species
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if name == '':
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raise CTI_Error('sublattice name must be specified')
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if species == '':
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raise CTI_Error('sublattice species must be specified')
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if site_density < 0.0:
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raise CTI_Error('sublattice '+name
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+' site density must be specified')
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if species == '':
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raise CTI_Error('sublattice '+name
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+' species must be specified')
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def build(self,p):
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lat = p.addChild('Lattice')
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lat['name'] = self._name
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addFloat(lat, 'site_density', self._n, defunits = _umol+'/'+_ulen+'3')
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if self._vac:
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lat.addChild('vacancy_species',self._vac)
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lat.addChild('species',self._species)
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def build(self,p, visible = 0):
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#if visible == 0:
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# return
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ph = phase.build(self, p)
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e = ph.addChild('thermo')
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e['model'] = 'Lattice'
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addFloat(e, 'site_density', self._n, defunits = _umol+'/'+_ulen+'3')
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if self._vac:
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e.addChild('vacancy_species',self._vac)
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if self._tr:
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t = ph.addChild('transport')
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t['model'] = self._tr
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k = ph.addChild("kinetics")
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k['model'] = 'none'
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class lattice_solid(phase):
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"""A solid crystal consisting of one or more sublattices."""
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@ -1499,6 +1491,27 @@ class lattice_solid(phase):
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transport = 'None',
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initial_state = None,
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options = []):
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# find elements
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elist = []
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for lat in lattices:
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e = lat._el.split()
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for el in e:
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if not el in elist:
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elist.append(el)
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elements = string.join(elist)
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# find species
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slist = []
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for lat in lattices:
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_sp = ""
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for spp in lat._species:
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_sp = _sp + spp
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s = _sp.split()
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for sp in s:
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if not sp in slist:
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slist.append(sp)
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species = string.join(slist)
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phase.__init__(self, name, 3, elements, species, 'none',
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initial_state, options)
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@ -1519,7 +1532,7 @@ class lattice_solid(phase):
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if self._lattices:
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lat = e.addChild('LatticeArray')
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for n in self._lattices:
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n.build(lat)
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n.build(lat, visible = 1)
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if self._tr:
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t = ph.addChild('transport')
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@ -1693,3 +1706,4 @@ if __name__ == "__main__":
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execfile(file)
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write()
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@ -11,7 +11,7 @@
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#include <iostream>
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using namespace std;
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#define OLD_SUNDIALS
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#undef OLD_SUNDIALS
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// sundials includes
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#ifdef OLD_SUNDIALS
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@ -31,6 +31,7 @@ using namespace std;
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#include <cvodes_dense.h>
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#include <cvodes_diag.h>
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#include <cvodes_spgmr.h>
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#include <cvodes_band.h>
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//#include <nvector.h>
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#include <nvector_serial.h>
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#endif
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@ -65,7 +66,7 @@ extern "C" {
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* desired equations.
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* @ingroup odeGroup
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*/
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static void cvodes_rhs(realtype t, N_Vector y, N_Vector ydot,
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static int cvodes_rhs(realtype t, N_Vector y, N_Vector ydot,
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void *f_data) {
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double* ydata = NV_DATA_S(y); //N_VDATA(y);
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double* ydotdata = NV_DATA_S(ydot); //N_VDATA(ydot);
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@ -81,6 +82,7 @@ extern "C" {
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//Cantera::showErrors();
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//Cantera::error("Teminating execution");
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//}
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return 0;
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}
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}
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@ -211,6 +213,7 @@ namespace Cantera {
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m_np = func.nparams();
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long int nv = func.neq();
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#ifdef OLD_SUNDIALS
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doublereal* data;
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int n, j;
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m_yS = N_VNewVectorArray_Serial(m_np, nv);
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@ -220,6 +223,19 @@ namespace Cantera {
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data[j] =0.0;
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}
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}
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#else
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doublereal* data;
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int n, j;
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N_Vector y;
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y = N_VNew_Serial(nv);
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m_yS = N_VCloneVectorArray_Serial(m_np, y);
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for (n = 0; n < m_np; n++) {
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data = NV_DATA_S(m_yS[n]);
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for (j = 0; j < nv; j++) {
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data[j] =0.0;
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}
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}
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#endif
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int flag;
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flag = CVodeSensMalloc(m_cvode_mem, m_np, CV_STAGGERED, m_yS);
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if (flag != CV_SUCCESS)
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@ -247,7 +263,7 @@ namespace Cantera {
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func.getInitialConditions(m_t0, m_neq, NV_DATA_S(nv(m_y)));
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if (m_cvode_mem) CVodeFree(m_cvode_mem);
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if (m_cvode_mem) CVodeFree(&m_cvode_mem);
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m_cvode_mem = CVodeCreate(m_method, m_iter);
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if (!m_cvode_mem) throw CVodesErr("CVodeCreate failed.");
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@ -19,72 +19,86 @@
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namespace Cantera {
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/**
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* A rate coefficient of the form
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* \f[
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* A T^b \exp (-E/RT)
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* \f]
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*/
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class Arrhenius {
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class Arrhenius {
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public:
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static int type(){ return ARRHENIUS; }
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Arrhenius() :
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m_logA(-1.0E300),
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m_b (0.0),
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m_E (0.0),
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m_A(0.0)
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{
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}
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Arrhenius(int csize, const doublereal* c) :
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m_b (c[1]),
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m_E (c[2]),
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m_A (c[0])
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{
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if (m_A <= 0.0) {
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m_logA = -1.0E300;
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} else {
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m_logA = log(m_A);
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}
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}
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Arrhenius(doublereal A, doublereal b, doublereal E) :
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m_b (b),
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m_E (E),
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m_A (A)
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{
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if (m_A <= 0.0) {
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m_logA = -1.0E300;
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} else {
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m_logA = log(m_A);
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}
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}
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void update_C(const doublereal* c) {}
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public:
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/**
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* Update the value of the logarithm of the rate constant.
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*
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* Note, this function should never be called for negative A values.
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* If it does then it will produce a negative overflow result, and
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* a zero net forwards reaction rate, instead of a negative reaction
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* rate constant that is the expected result.
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*/
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doublereal update(doublereal logT, doublereal recipT) const {
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return m_logA + m_b*logT - m_E*recipT;
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}
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/// return the rate coefficient type.
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static int type(){ return ARRHENIUS; }
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/**
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* Update the value the rate constant.
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*
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* This function returns the actual value of the rate constant.
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* It can be safely called for negative values of the pre-exponential
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* factor.
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*/
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doublereal updateRC(doublereal logT, doublereal recipT) const {
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return m_A * exp(m_b*logT - m_E*recipT);
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}
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/// Default constructor.
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Arrhenius() :
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m_logA(-1.0E300),
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m_b (0.0),
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m_E (0.0),
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m_A(0.0) {}
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/// Constructor with Arrhenius parameters specified with an array.
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Arrhenius(int csize, const doublereal* c) :
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m_b (c[1]),
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m_E (c[2]),
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m_A (c[0])
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{
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if (m_A <= 0.0) {
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m_logA = -1.0E300;
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} else {
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m_logA = log(m_A);
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}
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}
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/// Constructor.
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/// @param A pre-exponential. The unit system is
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/// (kmol, m, s). The actual units depend on the reaction
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/// order and the dimensionality (surface or bulk).
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/// @param b Temperature exponent. Non-dimensional.
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/// @param E Activation energy in temperature units. Kelvin.
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Arrhenius(doublereal A, doublereal b, doublereal E) :
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m_b (b),
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m_E (E),
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m_A (A)
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{
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if (m_A <= 0.0) {
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m_logA = -1.0E300;
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} else {
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m_logA = log(m_A);
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}
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}
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/// Update concentration-dependent parts of the rate
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/// coefficient. For this class, there are no
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/// concentration-dependent parts, so this method does
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/// nothing.
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void update_C(const doublereal* c) {}
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/**
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* Update the value of the logarithm of the rate constant.
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*
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* Note, this function should never be called for negative A values.
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* If it does then it will produce a negative overflow result, and
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* a zero net forwards reaction rate, instead of a negative reaction
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* rate constant that is the expected result.
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*/
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doublereal update(doublereal logT, doublereal recipT) const {
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return m_logA + m_b*logT - m_E*recipT;
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}
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/**
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* Update the value the rate constant.
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*
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* This function returns the actual value of the rate constant.
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* It can be safely called for negative values of the pre-exponential
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* factor.
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*/
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doublereal updateRC(doublereal logT, doublereal recipT) const {
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return m_A * exp(m_b*logT - m_E*recipT);
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}
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/// no longer used
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//doublereal update_dT(doublereal logT, doublereal recipT) const {
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// return recipT*(m_b + m_E*recipT);
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//}
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void writeUpdateRHS(ostream& s) const {
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s << " exp(" << m_logA;
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@ -131,10 +145,6 @@ namespace Cantera {
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f = m_terms[n].updateRC(logT, recipT);
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fsum += f;
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}
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//if (fsum <= 0.0) {
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// throw CanteraError("ArrheniusSum::update",
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// "Error: negative total reaction rate");
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//}
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return log(fsum);
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}
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@ -152,52 +162,40 @@ namespace Cantera {
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f = m_terms[n].updateRC(logT, recipT);
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fsum += f;
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}
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//if (fsum <= 0.0) {
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// throw CanteraError("ArrheniusSum::update",
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// "Error: negative total reaction rate");
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//}
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return fsum;
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}
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// doublereal update_dT(doublereal logT, doublereal recipT) const {
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// throw CanteraError("ArrheniusSum::update_dT","not implemented.");
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//}
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void writeUpdateRHS(ostream& s) const {
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;
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}
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//doublereal activationEnergy_R() const {
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// return m_E;
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//}
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static bool alwaysComputeRate() { return true;}
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protected:
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vector<Arrhenius> m_terms;
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int m_nterms;
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vector<Arrhenius> m_terms;
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int m_nterms;
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};
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/**
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* An Arrhenius rate with coverage-dependent terms.
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*/
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class SurfaceArrhenius {
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public:
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static int type(){ return ARRHENIUS; }
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SurfaceArrhenius() :
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m_logA(-1.0E300),
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m_b (0.0),
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m_E (0.0),
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m_A(0.0),
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m_acov(0.0),
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m_ecov(0.0),
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m_mcov(0.0),
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m_ncov(0),
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m_nmcov(0)
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{
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}
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/**
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* An Arrhenius rate with coverage-dependent terms.
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*/
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class SurfaceArrhenius {
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public:
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static int type(){ return ARRHENIUS; }
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SurfaceArrhenius() :
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m_logA(-1.0E300),
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m_b (0.0),
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m_E (0.0),
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m_A(0.0),
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m_acov(0.0),
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m_ecov(0.0),
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m_mcov(0.0),
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m_ncov(0),
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m_nmcov(0)
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{
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}
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SurfaceArrhenius( int csize, const doublereal* c ) :
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m_b (c[1]),
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@ -763,6 +763,7 @@ namespace Cantera {
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// set the id attribute of the phase to the 'id' attribute
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// in the XML tree.
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th->setID(phase.id());
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th->setName(phase.id());
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// Number of spatial dimensions. Defaults to 3 (bulk phase)
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if (phase.hasAttrib("dim")) {
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@ -151,6 +151,9 @@ ifeq ($(build_python),2)
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@INSTALL@ Cantera/python/examples/$${exdir}/*.py \
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@ct_demodir@/python/$${exdir} ; \
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done)
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@INSTALL@ Cantera/python/examples/flames/*.dat \
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@ct_demodir@/python/flames ; \
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# @INSTALL@ -d @ct_demodir@/python
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# @INSTALL@ -d @ct_demodir@/python/equilibrium
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# @INSTALL@ Cantera/python/examples/equilibrium/*.py \
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12
README.txt
12
README.txt
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@ -8,10 +8,10 @@
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Copyright (c) 2001-2005 California Institute of Technology
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***************************************************************
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*** ***
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*** For information on installing and using Cantera, see ***
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*** http://www.cantera.org/Documentation ***
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*** ***
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***
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*** For information on installing and using Cantera, see
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*** http://www.cantera.org/Documentation
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***
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***************************************************************
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License information
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@ -28,7 +28,7 @@ Web sites
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==========
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The main Cantera web site is http://www.cantera.org. This serves as a
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gateway to the other two web sites:
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gateway to three other web sites:
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1. The Cantera User's Group. http://groups.yahoo.com/groups/cantera.
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This site has a message board, and some miscellaneous files and utilities.
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@ -36,3 +36,5 @@ gateway to the other two web sites:
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2. The Cantera Sourceforge site. Distribution of the Cantera source code is
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done using Sourceforge. The site is http://sourceforge.net/projects/cantera.
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3. The Cantera wiki. http://www.cantera.org/wiki.
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@ -1,13 +1,10 @@
|
|||
#!/bin/csh
|
||||
#!/bin/sh
|
||||
#
|
||||
# Test whether $1 has a modification time
|
||||
# greater than $2
|
||||
#
|
||||
test $1 -nt $2
|
||||
set tres = $status
|
||||
# echo "tres = " $tres
|
||||
if ( $tres == "0" ) then
|
||||
if test $1 -nt $2 ; then
|
||||
exit 0
|
||||
endif
|
||||
# echo we are here
|
||||
fi
|
||||
#echo we are here
|
||||
exit 1
|
||||
|
|
|
|||
45
configure
vendored
45
configure
vendored
|
|
@ -309,7 +309,7 @@ ac_includes_default="\
|
|||
# include <unistd.h>
|
||||
#endif"
|
||||
|
||||
ac_subst_vars='SHELL PATH_SEPARATOR PACKAGE_NAME PACKAGE_TARNAME PACKAGE_VERSION PACKAGE_STRING PACKAGE_BUGREPORT exec_prefix prefix program_transform_name bindir sbindir libexecdir datadir sysconfdir sharedstatedir localstatedir libdir includedir oldincludedir infodir mandir build_alias host_alias target_alias DEFS ECHO_C ECHO_N ECHO_T LIBS BITCOMPILE BITHARDWARE BITCHANGE ldemulationarg CVF_LIBDIR USE_CLIB_DLL local_inst local_python_inst python_prefix python_win_prefix ctversion homedir ct_libdir ct_bindir ct_incdir ct_incroot ct_datadir ct_demodir ct_templdir ct_tutdir ct_docdir ct_dir ct_mandir COMPACT_INSTALL build build_cpu build_vendor build_os host host_cpu host_vendor host_os target target_cpu target_vendor target_os username ctroot buildinc buildlib buildbin MAKE GRAPHVIZDIR ARCHIVE DO_RANLIB RANLIB USERDIR INCL_USER_CODE CC CFLAGS LDFLAGS CPPFLAGS ac_ct_CC EXEEXT OBJEXT use_sundials CVODE_LIBS sundials_include CANTERA_DEBUG_MODE phase_object_files phase_header_files COMPILE_IDEAL_SOLUTIONS COMPILE_ELECTROLYTES NEED_CATHERMO WITH_REACTORS KERNEL KERNEL_OBJ BUILD_CK LIB_DIR build_lapack build_blas BLAS_LAPACK_LIBS BLAS_LAPACK_DIR build_with_f2c build_f2c_lib LOCAL_LIB_DIRS LOCAL_LIBS CT_SHARED_LIB PYTHON_CMD BUILD_PYTHON NUMARRAY_INC_DIR NUMARRAY_HOME CANTERA_PYTHON_HOME CVSTAG MATLAB_CMD BUILD_MATLAB BUILD_CLIB export_name INSTALL_PROGRAM INSTALL_SCRIPT INSTALL_DATA CXX CXXFLAGS ac_ct_CXX CPP EGREP SOEXT SHARED PIC CXX_INCLUDES LCXX_FLAGS LCXX_END_LIBS HAVE_STRIPSYMBOLS F77 FFLAGS ac_ct_F77 FLIBS F90 BUILD_F90 F90FLAGS F90BUILDFLAGS precompile_headers CXX_DEPENDS OS_IS_DARWIN OS_IS_WIN OS_IS_CYGWIN SHARED_CTLIB mex_ext F77_EXT CXX_EXT OBJ_EXT EXE_EXT math_libs SO LDSHARED EXTRA_LINK TSCOMPARE_abs INSTALL_abs LIBOBJS LTLIBOBJS'
|
||||
ac_subst_vars='SHELL PATH_SEPARATOR PACKAGE_NAME PACKAGE_TARNAME PACKAGE_VERSION PACKAGE_STRING PACKAGE_BUGREPORT exec_prefix prefix program_transform_name bindir sbindir libexecdir datadir sysconfdir sharedstatedir localstatedir libdir includedir oldincludedir infodir mandir build_alias host_alias target_alias DEFS ECHO_C ECHO_N ECHO_T LIBS BITCOMPILE BITHARDWARE BITCHANGE ldemulationarg CVF_LIBDIR USE_CLIB_DLL local_inst local_python_inst python_prefix python_win_prefix ctversion homedir ct_libdir ct_bindir ct_incdir ct_incroot ct_datadir ct_demodir ct_templdir ct_tutdir ct_docdir ct_dir ct_mandir COMPACT_INSTALL build build_cpu build_vendor build_os host host_cpu host_vendor host_os target target_cpu target_vendor target_os username ctroot buildinc buildlib buildbin MAKE GRAPHVIZDIR ARCHIVE DO_RANLIB RANLIB USERDIR INCL_USER_CODE CC CFLAGS LDFLAGS CPPFLAGS ac_ct_CC EXEEXT OBJEXT use_sundials CVODE_LIBS IDA_LIBS sundials_include CANTERA_DEBUG_MODE phase_object_files phase_header_files COMPILE_IDEAL_SOLUTIONS COMPILE_ELECTROLYTES NEED_CATHERMO WITH_REACTORS KERNEL KERNEL_OBJ BUILD_CK LIB_DIR build_lapack build_blas BLAS_LAPACK_LIBS BLAS_LAPACK_DIR build_with_f2c build_f2c_lib LOCAL_LIB_DIRS LOCAL_LIBS CT_SHARED_LIB PYTHON_CMD BUILD_PYTHON NUMARRAY_INC_DIR NUMARRAY_HOME CANTERA_PYTHON_HOME CVSTAG MATLAB_CMD BUILD_MATLAB BUILD_CLIB export_name INSTALL_PROGRAM INSTALL_SCRIPT INSTALL_DATA CXX CXXFLAGS ac_ct_CXX CPP EGREP SOEXT SHARED PIC CXX_INCLUDES LCXX_FLAGS LCXX_END_LIBS HAVE_STRIPSYMBOLS F77 FFLAGS ac_ct_F77 FLIBS F90 BUILD_F90 F90FLAGS F90BUILDFLAGS precompile_headers CXX_DEPENDS OS_IS_DARWIN OS_IS_WIN OS_IS_CYGWIN SHARED_CTLIB mex_ext F77_EXT CXX_EXT OBJ_EXT EXE_EXT math_libs SO LDSHARED EXTRA_LINK TSCOMPARE_abs INSTALL_abs LIBOBJS LTLIBOBJS'
|
||||
ac_subst_files=''
|
||||
|
||||
# Initialize some variables set by options.
|
||||
|
|
@ -1323,10 +1323,24 @@ ac_config_sub="$SHELL $ac_aux_dir/config.sub"
|
|||
ac_configure="$SHELL $ac_aux_dir/configure" # This should be Cygnus configure.
|
||||
|
||||
|
||||
if test -z $CANTERA_VERSION ; then
|
||||
echo
|
||||
echo ">>>>> Error <<<<<"
|
||||
echo
|
||||
echo "Run script 'preconfig', instead of running 'configure'"
|
||||
echo "directly. The 'preconfig' script sets various variable values"
|
||||
echo "needed by 'configure' and then runs 'configure.' You may want to"
|
||||
echo "edit 'preconfig' first, to set various installation options."
|
||||
echo
|
||||
exit 1
|
||||
fi
|
||||
|
||||
|
||||
echo " "
|
||||
echo "--------------------------------------------------------------"
|
||||
echo " "
|
||||
echo " Cantera Configuration Script "
|
||||
echo " Cantera "$CANTERA_VERSION
|
||||
echo " Configuration Script "
|
||||
echo " "
|
||||
echo "--------------------------------------------------------------"
|
||||
echo " "
|
||||
|
|
@ -1381,8 +1395,6 @@ if test $BITCOMPILE != $BITHARDWARE ; then
|
|||
fi
|
||||
|
||||
|
||||
# echo 'BITHARDWARE= ' $BITHARDWARE
|
||||
# echo 'BITCOMPILE= ' $BITCOMPILE
|
||||
|
||||
|
||||
|
||||
|
|
@ -1394,7 +1406,7 @@ OS_IS_WIN=0
|
|||
OS_IS_CYGWIN=0
|
||||
EXTRA_LINK=${EXTRA_LINK:=""}
|
||||
|
||||
|
||||
# default Matlab MEX file extension
|
||||
mex_ext=mexglx
|
||||
|
||||
case $ac_sys_system in
|
||||
|
|
@ -1410,7 +1422,6 @@ case $ac_sys_system in
|
|||
esac
|
||||
esac
|
||||
|
||||
#echo "ldemulationarg = " $ldemulationarg
|
||||
|
||||
|
||||
|
||||
|
|
@ -1708,6 +1719,7 @@ if test -n "$USER_SRC_DIR"; then USERDIR=$USER_SRC_DIR; INCL_USER_CODE=1; fi
|
|||
use_sundials=0
|
||||
sundials_inc=
|
||||
CVODE_LIBS='-lcvode'
|
||||
IDA_LIBS=''
|
||||
|
||||
if test "$USE_SUNDIALS" = "default"; then
|
||||
ldsave=$LDFLAGS
|
||||
|
|
@ -2652,7 +2664,7 @@ if test "${ac_cv_lib_sundials_cvodes_CVodeCreate+set}" = set; then
|
|||
else
|
||||
ac_check_lib_save_LIBS=$LIBS
|
||||
LIBS="-lsundials_cvodes \
|
||||
-lsundials_shared -lsundials_nvecserial -lm $LIBS"
|
||||
-lsundials_cvodes -lsundials_nvecserial -lm $LIBS"
|
||||
cat >conftest.$ac_ext <<_ACEOF
|
||||
/* confdefs.h. */
|
||||
_ACEOF
|
||||
|
|
@ -2727,8 +2739,9 @@ cat >>confdefs.h <<\_ACEOF
|
|||
_ACEOF
|
||||
|
||||
echo "using CVODES from SUNDIALS... Sensitivity analysis enabled."
|
||||
CVODE_LIBS='-lsundials_cvodes -lsundials_shared -lsundials_nvecserial'
|
||||
sundials_include='-I'${SUNDIALS_HOME}'/include -I'${SUNDIALS_HOME}'/include/sundials -I'${SUNDIALS_HOME}'/include/cvodes'
|
||||
CVODE_LIBS='-lsundials_cvodes -lsundials_nvecserial'
|
||||
IDA_LIBS='-lsundials_ida -lsundials_nvecserial'
|
||||
sundials_include='-I'${SUNDIALS_HOME}'/include -I'${SUNDIALS_HOME}'/include/sundials -I'${SUNDIALS_HOME}'/include/cvodes -I'${SUNDIALS_HOME}'/include/ida'
|
||||
echo "sundials include directory: " ${sundials_include}
|
||||
fi
|
||||
|
||||
|
|
@ -2742,6 +2755,7 @@ fi
|
|||
|
||||
|
||||
|
||||
|
||||
#########################################################
|
||||
# The Cantera Kernel
|
||||
#########################################################
|
||||
|
|
@ -8537,7 +8551,7 @@ fi
|
|||
|
||||
|
||||
# Provide some information about the compiler.
|
||||
echo "$as_me:8540:" \
|
||||
echo "$as_me:8554:" \
|
||||
"checking for Fortran 77 compiler version" >&5
|
||||
ac_compiler=`set X $ac_compile; echo $2`
|
||||
{ (eval echo "$as_me:$LINENO: \"$ac_compiler --version </dev/null >&5\"") >&5
|
||||
|
|
@ -8740,7 +8754,7 @@ _ACEOF
|
|||
# flags.
|
||||
ac_save_FFLAGS=$FFLAGS
|
||||
FFLAGS="$FFLAGS $ac_verb"
|
||||
(eval echo $as_me:8743: \"$ac_link\") >&5
|
||||
(eval echo $as_me:8757: \"$ac_link\") >&5
|
||||
ac_f77_v_output=`eval $ac_link 5>&1 2>&1 | grep -v 'Driving:'`
|
||||
echo "$ac_f77_v_output" >&5
|
||||
FFLAGS=$ac_save_FFLAGS
|
||||
|
|
@ -8818,7 +8832,7 @@ _ACEOF
|
|||
# flags.
|
||||
ac_save_FFLAGS=$FFLAGS
|
||||
FFLAGS="$FFLAGS $ac_cv_prog_f77_v"
|
||||
(eval echo $as_me:8821: \"$ac_link\") >&5
|
||||
(eval echo $as_me:8835: \"$ac_link\") >&5
|
||||
ac_f77_v_output=`eval $ac_link 5>&1 2>&1 | grep -v 'Driving:'`
|
||||
echo "$ac_f77_v_output" >&5
|
||||
FFLAGS=$ac_save_FFLAGS
|
||||
|
|
@ -8992,9 +9006,9 @@ ac_compiler_gnu=$ac_cv_c_compiler_gnu
|
|||
|
||||
|
||||
override_f77_libs=0;
|
||||
#case $ac_sys_system in
|
||||
# Darwin*) FLIBS='-lSystem'; override_f77_libs=1; SHARED_CTLIB=0;;
|
||||
#esac
|
||||
case $ac_sys_system in
|
||||
Darwin*) FLIBS='-lSystem'; override_f77_libs=1; SHARED_CTLIB=0;;
|
||||
esac
|
||||
|
||||
if test $override_f77_libs -gt 0; then
|
||||
echo The Fortran 77 libraries on this platform are not correctly determined by
|
||||
|
|
@ -9977,6 +9991,7 @@ s,@EXEEXT@,$EXEEXT,;t t
|
|||
s,@OBJEXT@,$OBJEXT,;t t
|
||||
s,@use_sundials@,$use_sundials,;t t
|
||||
s,@CVODE_LIBS@,$CVODE_LIBS,;t t
|
||||
s,@IDA_LIBS@,$IDA_LIBS,;t t
|
||||
s,@sundials_include@,$sundials_include,;t t
|
||||
s,@CANTERA_DEBUG_MODE@,$CANTERA_DEBUG_MODE,;t t
|
||||
s,@phase_object_files@,$phase_object_files,;t t
|
||||
|
|
|
|||
36
configure.in
36
configure.in
|
|
@ -7,10 +7,24 @@ AC_CONFIG_HEADER(config.h)
|
|||
# AC_CONFIG_SRCDIR(./License.txt)
|
||||
AC_CONFIG_AUX_DIR(config)
|
||||
|
||||
if test -z $CANTERA_VERSION ; then
|
||||
echo
|
||||
echo ">>>>> Error <<<<<"
|
||||
echo
|
||||
echo "Run script 'preconfig', instead of running 'configure'"
|
||||
echo "directly. The 'preconfig' script sets various variable values"
|
||||
echo "needed by 'configure' and then runs 'configure.' You may want to"
|
||||
echo "edit 'preconfig' first, to set various installation options."
|
||||
echo
|
||||
exit 1
|
||||
fi
|
||||
|
||||
|
||||
echo " "
|
||||
echo "--------------------------------------------------------------"
|
||||
echo " "
|
||||
echo " Cantera Configuration Script "
|
||||
echo " Cantera "$CANTERA_VERSION
|
||||
echo " Configuration Script "
|
||||
echo " "
|
||||
echo "--------------------------------------------------------------"
|
||||
echo " "
|
||||
|
|
@ -62,8 +76,6 @@ if test $BITCOMPILE != $BITHARDWARE ; then
|
|||
fi
|
||||
|
||||
|
||||
# echo 'BITHARDWARE= ' $BITHARDWARE
|
||||
# echo 'BITCOMPILE= ' $BITCOMPILE
|
||||
AC_SUBST(BITCOMPILE)
|
||||
AC_SUBST(BITHARDWARE)
|
||||
AC_SUBST(BITCHANGE)
|
||||
|
|
@ -75,7 +87,7 @@ OS_IS_WIN=0
|
|||
OS_IS_CYGWIN=0
|
||||
EXTRA_LINK=${EXTRA_LINK:=""}
|
||||
|
||||
|
||||
# default Matlab MEX file extension
|
||||
mex_ext=mexglx
|
||||
|
||||
case $ac_sys_system in
|
||||
|
|
@ -91,7 +103,6 @@ case $ac_sys_system in
|
|||
esac
|
||||
esac
|
||||
|
||||
#echo "ldemulationarg = " $ldemulationarg
|
||||
AC_SUBST(ldemulationarg)
|
||||
|
||||
|
||||
|
|
@ -290,6 +301,7 @@ AC_SUBST(INCL_USER_CODE)
|
|||
use_sundials=0
|
||||
sundials_inc=
|
||||
CVODE_LIBS='-lcvode'
|
||||
IDA_LIBS=''
|
||||
|
||||
if test "$USE_SUNDIALS" = "default"; then
|
||||
ldsave=$LDFLAGS
|
||||
|
|
@ -297,7 +309,7 @@ LDFLAGS='-L'$SUNDIALS_HOME/lib' '$ldsave
|
|||
fi
|
||||
|
||||
AC_CHECK_LIB(sundials_cvodes, CVodeCreate, [use_sundials=1], [use_sundials=0],\
|
||||
[-lsundials_shared -lsundials_nvecserial -lm])
|
||||
[-lsundials_cvodes -lsundials_nvecserial -lm])
|
||||
|
||||
if test "x$USE_SUNDIALS" = "xy"; then
|
||||
use_sundials=1
|
||||
|
|
@ -306,8 +318,9 @@ fi
|
|||
if test ${use_sundials} = 1; then
|
||||
AC_DEFINE(HAS_SUNDIALS)
|
||||
echo "using CVODES from SUNDIALS... Sensitivity analysis enabled."
|
||||
CVODE_LIBS='-lsundials_cvodes -lsundials_shared -lsundials_nvecserial'
|
||||
sundials_include='-I'${SUNDIALS_HOME}'/include -I'${SUNDIALS_HOME}'/include/sundials -I'${SUNDIALS_HOME}'/include/cvodes'
|
||||
CVODE_LIBS='-lsundials_cvodes -lsundials_nvecserial'
|
||||
IDA_LIBS='-lsundials_ida -lsundials_nvecserial'
|
||||
sundials_include='-I'${SUNDIALS_HOME}'/include -I'${SUNDIALS_HOME}'/include/sundials -I'${SUNDIALS_HOME}'/include/cvodes -I'${SUNDIALS_HOME}'/include/ida'
|
||||
echo "sundials include directory: " ${sundials_include}
|
||||
fi
|
||||
|
||||
|
|
@ -318,6 +331,7 @@ fi
|
|||
|
||||
AC_SUBST(use_sundials)
|
||||
AC_SUBST(CVODE_LIBS)
|
||||
AC_SUBST(IDA_LIBS)
|
||||
AC_SUBST(sundials_include)
|
||||
|
||||
|
||||
|
|
@ -959,9 +973,9 @@ dnl Checks for libraries.
|
|||
AC_F77_LIBRARY_LDFLAGS()
|
||||
|
||||
override_f77_libs=0;
|
||||
#case $ac_sys_system in
|
||||
# Darwin*) FLIBS='-lSystem'; override_f77_libs=1; SHARED_CTLIB=0;;
|
||||
#esac
|
||||
case $ac_sys_system in
|
||||
Darwin*) FLIBS='-lSystem'; override_f77_libs=1; SHARED_CTLIB=0;;
|
||||
esac
|
||||
|
||||
if test $override_f77_libs -gt 0; then
|
||||
echo The Fortran 77 libraries on this platform are not correctly determined by
|
||||
|
|
|
|||
|
|
@ -88,6 +88,7 @@ int equil_example1(int job) {
|
|||
if (temp > gas.maxTemp()) break;
|
||||
gas.setState_TPX(temp, pres, "SIH4:0.01, H2:0.99");
|
||||
|
||||
// equilibrate(gas,"TP",1,1.0e-9,1000,100,15);
|
||||
equilibrate(gas,"TP");
|
||||
output(0,i) = temp;
|
||||
output(1,i) = gas.pressure();
|
||||
|
|
|
|||
|
|
@ -29,7 +29,7 @@ int run_example(int n, exfun f, int job = 2) {
|
|||
// array of example functions
|
||||
exfun fex[] = {kinetics_example1, kinetics_example2, kinetics_example3,
|
||||
equil_example1,
|
||||
transport_example1, transport_example2, rxnpath_example1};
|
||||
transport_example1, transport_example2}; //, rxnpath_example1};
|
||||
|
||||
|
||||
// main program
|
||||
|
|
|
|||
|
|
@ -1,3 +1,4 @@
|
|||
#define IEEE_8087
|
||||
#define Arith_Kind_ASL 1
|
||||
#define IEEE_MC68k
|
||||
#define Arith_Kind_ASL 2
|
||||
#define Double_Align
|
||||
#define NANCHECK
|
||||
|
|
|
|||
39
preconfig
39
preconfig
|
|
@ -23,8 +23,8 @@
|
|||
|
||||
|
||||
# If you define this to be <prefix>, then instead of running this
|
||||
# script as ./configure --prefix=<prefix> you can just run it as
|
||||
# ./configure
|
||||
# script as ./preconfig --prefix=<prefix> you can just run it as
|
||||
# ./preconfig
|
||||
CANTERA_CONFIG_PREFIX=${CANTERA_CONFIG_PREFIX:=""}
|
||||
|
||||
|
||||
|
|
@ -41,13 +41,10 @@ CANTERA_CONFIG_PREFIX=${CANTERA_CONFIG_PREFIX:=""}
|
|||
#
|
||||
# In addition to being one of the supported language interfaces,
|
||||
# Python is used internally by Cantera, both in the build process and
|
||||
# at run time (to process .cti input files). Therefore, you generally need to
|
||||
# have Python on your system; if you don't, first install it from
|
||||
# http://www.python.org before proceeding with the installation of
|
||||
# Cantera.
|
||||
# However, it is possible to use Cantera without Python, if you want
|
||||
# to work only with Cantera in C++ or Fortran, and plan to use CTML
|
||||
# input files, rather than CTI input files.
|
||||
# at run time (to process .cti input files). Therefore, you generally
|
||||
# need to have Python on your system; if you don't, first install it
|
||||
# from http://www.python.org before proceeding with the installation
|
||||
# of Cantera.
|
||||
#
|
||||
# If you plan to work in Python, or you want to use the graphical
|
||||
# MixMaster application, then you need the full Cantera Python
|
||||
|
|
@ -203,6 +200,8 @@ WITH_IDEAL_SOLUTIONS=${WITH_IDEAL_SOLUTIONS:="n"}
|
|||
# Enable expanded electrochemistry capabilities, include thermo
|
||||
# models for electrolyte solutions
|
||||
WITH_ELECTROLYTES=${WITH_ELECTROLYTES:="n"}
|
||||
|
||||
|
||||
######################################################################
|
||||
# if set to 'y', the ck2cti program that converts Chemkin input files
|
||||
# to Cantera format will be built. If you don't use Chemkin format
|
||||
|
|
@ -253,8 +252,8 @@ ENABLE_TPX='y'
|
|||
#
|
||||
# See: http://www.llnl.gov/CASC/sundials
|
||||
#
|
||||
USE_SUNDIALS=${USE_SUNDIALS:='y'}
|
||||
SUNDIALS_HOME=${SUNDIALS_HOME:=/usr/local/sundials}
|
||||
USE_SUNDIALS=${USE_SUNDIALS:='default'}
|
||||
SUNDIALS_HOME=${SUNDIALS_HOME:=$HOME/sundials}
|
||||
|
||||
#-----------------------------------------------------------------
|
||||
# BLAS and LAPACK
|
||||
|
|
@ -272,6 +271,9 @@ SUNDIALS_HOME=${SUNDIALS_HOME:=/usr/local/sundials}
|
|||
#'-llapack -lf77blas -lcblas -latlas'
|
||||
#BLAS_LAPACK_DIR='/usr/lib'
|
||||
#
|
||||
# Note that on Mac OSX, BLAS and LAPACK from the built-in 'Accelerate'
|
||||
# framework are used by default, and nothing needs to be specified
|
||||
# here.
|
||||
#
|
||||
# The options below do not need to be set if you are using the default
|
||||
# libraries.
|
||||
|
|
@ -286,6 +288,7 @@ LAPACK_FTN_TRAILING_UNDERSCORE='y'
|
|||
# Currently this must be set to 'y'.
|
||||
LAPACK_FTN_STRING_LEN_AT_END='y'
|
||||
|
||||
|
||||
#------------------------------------------------------------------
|
||||
# C++ compiler options
|
||||
#------------------------------------------------------------------
|
||||
|
|
@ -333,10 +336,10 @@ SHARED=${SHARED:="-shared"}
|
|||
# f2c-generated C sources instead of using the F77 sources in the ext
|
||||
# directory.
|
||||
|
||||
# The default is not to do this on all platforms except vc++.
|
||||
# Set this to "n" to never do this on any platform.
|
||||
# Note, if set to "y", Cantera does not need a fortran compiler, and
|
||||
# all fortran compiler parameters below are irrelevant.
|
||||
# The default is to use the f2c code. Set this to "n" to never do
|
||||
# this on any platform. Note, if set to "y", Cantera does not need a
|
||||
# fortran compiler, and all fortran compiler parameters below are
|
||||
# irrelevant.
|
||||
#
|
||||
BUILD_WITH_F2C=${BUILD_WITH_F2C:="y"}
|
||||
|
||||
|
|
@ -359,7 +362,7 @@ FFLAGS=${FFLAGS:='-O3'}
|
|||
|
||||
# the command to create a static library.
|
||||
ARCHIVE=${ARCHIVE:="ar ruv"} # linux
|
||||
# ARCHIVE=${ARCHIVE:="libtool -static -o"} # Mac OSX
|
||||
# ARCHIVE=${ARCHIVE:="libtool -static -o"} # Mac OSX (this is set automatically)
|
||||
# ARCHIVE=${ARCHIVE:="CC -xar -o"} # Solaris using SUNspro compilers
|
||||
|
||||
# the command to run 'ranlib' if it is needed.
|
||||
|
|
@ -388,8 +391,8 @@ CT_SHARED_LIB=${CT_SHARED_LIB:=clib}
|
|||
# lowercase 'helvetica'.
|
||||
RPFONT=${RPFONT:="Helvetica"}
|
||||
|
||||
|
||||
CANTERA_VERSION=${CANTERA_VERSION:="1.6.0"}
|
||||
# Don't change this.
|
||||
CANTERA_VERSION=${CANTERA_VERSION:="1.7.0"}
|
||||
|
||||
#-----------------------------------------------------------------------
|
||||
#------------------- don't change anything below!! ---------------------
|
||||
|
|
|
|||
Loading…
Add table
Reference in a new issue