4 for (std::set<std::size_t>::const_iterator itisgi = unique_groups.begin(); itisgi != unique_groups.end(); ++itisgi) {
5 for (std::set<std::size_t>::const_iterator itjsgi = unique_groups.begin(); itjsgi != unique_groups.end(); ++itjsgi) {
6 if (*itjsgi >= *itisgi) {
9 std::size_t mgi1 = m_sgi_to_mgi.find(*itisgi)->second;
10 std::size_t mgi2 = m_sgi_to_mgi.find(*itjsgi)->second;
14 interaction.insert(m_pair);
19 interaction.insert(m_pair);
27 if (parameter ==
"aij") {
28 this->interaction[std::pair<int, int>(
static_cast<int>(mgi1),
static_cast<int>(mgi2))].a_ij = value;
29 }
else if (parameter ==
"bij") {
30 this->interaction[std::pair<int, int>(
static_cast<int>(mgi1),
static_cast<int>(mgi2))].b_ij = value;
31 }
else if (parameter ==
"cij") {
32 this->interaction[std::pair<int, int>(
static_cast<int>(mgi1),
static_cast<int>(mgi2))].c_ij = value;
39 if (it == this->interaction.end()) {
42 if (parameter ==
"aij") {
43 return it->second.a_ij;
44 }
else if (parameter ==
"bij") {
45 return it->second.b_ij;
46 }
else if (parameter ==
"cij") {
47 return it->second.c_ij;
60 this->mole_fractions = z;
61 if (this->N != z.size()) {
65 std::map<std::size_t, double>&Xg = m_Xg, &thetag = m_thetag;
71 for (std::size_t i = 0; i < this->mole_fractions.size(); ++i) {
72 X_summer += this->mole_fractions[i] * pure_data[i].group_count;
75 for (std::set<std::size_t>::iterator itsgi = unique_groups.begin(); itsgi != unique_groups.end(); ++itsgi) {
78 for (std::size_t i = 0; i < this->mole_fractions.size(); ++i) {
79 X += this->mole_fractions[i] * group_count(i, *itsgi);
81 Xg.insert(std::pair<std::size_t, double>(*itsgi,
X));
84 for (std::map<std::size_t, double>::iterator it = Xg.begin(); it != Xg.end(); ++it) {
85 it->second /= X_summer;
88 double theta_summer = 0;
89 for (std::set<std::size_t>::iterator itsgi = unique_groups.begin(); itsgi != unique_groups.end(); ++itsgi) {
90 double cont = Xg.find(*itsgi)->second * m_Q.find(*itsgi)->second;
92 thetag.insert(std::pair<std::size_t, double>(*itsgi, cont));
95 for (std::map<std::size_t, double>::iterator it = thetag.begin(); it != thetag.end(); ++it) {
96 it->second /= theta_summer;
103 if (this->interaction.size() == 0) {
106 std::size_t mgi1 = m_sgi_to_mgi.find(sgi1)->second;
107 std::size_t mgi2 = m_sgi_to_mgi.find(sgi2)->second;
112 this->interaction.find(std::pair<int, int>(
static_cast<int>(mgi1),
static_cast<int>(mgi2)));
113 if (it != this->interaction.end()) {
114 return exp(-(it->second.a_ij / this->m_T + it->second.b_ij + it->second.c_ij * this->m_T));
117 format(
"Could not match mgi[%d]-mgi[%d] interaction in UNIFAC",
static_cast<int>(mgi1),
static_cast<int>(mgi2)));
124 for (std::vector<UNIFACLibrary::ComponentGroup>::const_iterator it = c.
groups.begin(); it != c.
groups.end(); ++it) {
125 if (it->group.sgi == sgi) {
133 return pure_data[i].theta.find(sgi)->second;
144 if (this->mole_fractions.empty()) {
149 for (std::set<std::size_t>::iterator itk = unique_groups.begin(); itk != unique_groups.end(); ++itk) {
150 for (std::set<std::size_t>::iterator itm = unique_groups.begin(); itm != unique_groups.end(); ++itm) {
151 Psi_[std::pair<std::size_t, std::size_t>(*itk, *itm)] = Psi(*itk, *itm);
155 for (std::size_t i = 0; i < this->mole_fractions.size(); ++i) {
157 for (std::size_t k = 0; k < c.
groups.size(); ++k) {
158 double Q = c.
groups[k].group.Q_k;
159 int sgik = c.
groups[k].group.sgi;
161 for (std::size_t m = 0; m < c.
groups.size(); ++m) {
162 int sgim = c.
groups[m].group.sgi;
163 sum1 += theta_pure(i, sgim) * Psi_.find(std::pair<std::size_t, std::size_t>(sgim, sgik))->second;
165 double s = 1 - log(sum1);
166 for (std::size_t m = 0; m < c.
groups.size(); ++m) {
167 int sgim = c.
groups[m].group.sgi;
169 for (std::size_t n = 0; n < c.
groups.size(); ++n) {
170 int sgin = c.
groups[n].group.sgi;
171 sum2 += theta_pure(i, sgin) * Psi_.find(std::pair<std::size_t, std::size_t>(sgin, sgim))->second;
173 s -= theta_pure(i, sgim) * Psi_.find(std::pair<std::size_t, std::size_t>(sgik, sgim))->second / sum2;
175 pure_data[i].lnGamma[sgik] = Q * s;
180 std::map<std::size_t, double>&thetag = m_thetag, &lnGammag = m_lnGammag;
183 for (std::set<std::size_t>::iterator itksgi = unique_groups.begin(); itksgi != unique_groups.end(); ++itksgi) {
185 for (std::set<std::size_t>::iterator itmsgi = unique_groups.begin(); itmsgi != unique_groups.end(); ++itmsgi) {
186 sum1 += thetag.find(*itmsgi)->second * Psi_.find(std::pair<std::size_t, std::size_t>(*itmsgi, *itksgi))->second;
188 double s = 1 - log(sum1);
189 for (std::set<std::size_t>::iterator itmsgi = unique_groups.begin(); itmsgi != unique_groups.end(); ++itmsgi) {
191 for (std::set<std::size_t>::iterator itnsgi = unique_groups.begin(); itnsgi != unique_groups.end(); ++itnsgi) {
192 sum3 += thetag.find(*itnsgi)->second * Psi_.find(std::pair<std::size_t, std::size_t>(*itnsgi, *itmsgi))->second;
194 s -= thetag.find(*itmsgi)->second * Psi_.find(std::pair<std::size_t, std::size_t>(*itksgi, *itmsgi))->second / sum3;
196 lnGammag.insert(std::pair<std::size_t, double>(*itksgi, m_Q.find(*itksgi)->second * s));
203 set_temperature(T_r / tau);
205 for (std::set<std::size_t>::const_iterator itsgi = unique_groups.begin(); itsgi != unique_groups.end(); ++itsgi) {
206 std::size_t count = group_count(i, *itsgi);
208 summer += count * (m_lnGammag.find(*itsgi)->second - pure_data[i].lnGamma.find(*itsgi)->second);
214 double dtau = 0.01 * tau;
215 return (ln_gamma_R(tau + dtau, i, itau - 1) - ln_gamma_R(tau - dtau, i, itau - 1)) / (2 * dtau);
219 if (this->N != z.size()) {
222 std::vector<double> r(N), q(N), l(N), phi(N), theta(N), ln_Gamma_C(N);
223 double summerzr = 0, summerzq = 0, summerzl = 0;
224 for (std::size_t i = 0; i < N; ++i) {
225 double summerr = 0, summerq = 0;
227 for (std::size_t j = 0; j < c.
groups.size(); ++j) {
234 summerzr += z[i] * r[i];
235 summerzq += z[i] * q[i];
237 for (std::size_t i = 0; i < N; ++i) {
238 phi[i] = z[i] * r[i] / summerzr;
239 theta[i] = z[i] * q[i] / summerzq;
240 l[i] = 10.0 / 2.0 * (r[i] - q[i]) - (r[i] - 1);
241 summerzl += z[i] * l[i];
243 for (std::size_t i = 0; i < N; ++i) {
244 ln_Gamma_C[i] = log(phi[i] / z[i]) + 10.0 / 2.0 * q[i] * log(theta[i] / phi[i]) + l[i] - phi[i] / z[i] * summerzl;
245 gamma[i] = exp(ln_gamma_R(tau, i, 0) + ln_Gamma_C[i]);
251 components.push_back(comp);
252 for (std::vector<UNIFACLibrary::ComponentGroup>::const_iterator it = comp.
groups.begin(); it != comp.
groups.end(); ++it) {
253 m_sgi_to_mgi.insert(std::pair<std::size_t, std::size_t>(it->group.sgi, it->group.mgi));
259 N = identifiers.size();
260 if (identifier_type ==
"name") {
262 for (std::vector<std::string>::const_iterator it = identifiers.begin(); it != identifiers.end(); ++it) {
277 unique_groups.clear();
279 for (std::size_t i = 0; i < N; ++i) {
284 for (std::size_t j = 0; j < c.
groups.size(); ++j) {
286 double x =
static_cast<double>(cg.
count);
288 cd.
X.insert(std::pair<int, double>(cg.
group.
sgi, x));
289 cd.
theta.insert(std::pair<int, double>(cg.
group.
sgi, theta));
296 for (std::map<std::size_t, double>::iterator it = cd.
X.begin(); it != cd.
X.end(); ++it) {
301 for (std::map<std::size_t, double>::iterator it = cd.
theta.begin(); it != cd.
theta.end(); ++it) {
302 it->second /= summerxq;
305 pure_data.push_back(cd);
311 for (std::size_t i = 0; i < N; ++i) {
312 for (std::size_t j = 0; j < components[i].groups.size(); ++j) {
313 if (components[i].groups[j].group.sgi == sgi) {
314 components[i].groups[j].group.Q_k = value;
325 for (std::size_t i = 0; i < N; ++i) {
326 for (std::size_t j = 0; j < components[i].groups.size(); ++j) {
327 if (components[i].groups[j].group.sgi == sgi) {
328 return components[i].groups[j].group.Q_k;