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Code Issues Packages Projects Releases Wiki Activity

Making backward compatible.

Browse Source 
Copying all but lists.

Revised tidy_punch logic.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/branches/multi_punch@7879 1feff8c3-07ed-0310-ac33-dd36852eb9cd
This commit is contained in:
David L Parkhurst 2013-08-02 16:00:45 +00:00
parent 8474b53520
commit 62feec3f96
2 changed files with 437 additions and 418 deletions
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22
read.cpp
View File

@ -4674,6 +4674,28 @@ read_selected_output(void)
// find if it exists
std::map< int, SelectedOutput >::iterator so = SelectedOutput_map.find(n_user);
if (so != SelectedOutput_map.end())
{
SelectedOutput & so_ref = so->second;
temp_selected_output.inverse = so_ref.inverse;
temp_selected_output.sim = so_ref.sim;
temp_selected_output.state = so_ref.state;
temp_selected_output.soln = so_ref.soln;
temp_selected_output.dist = so_ref.dist;
temp_selected_output.time = so_ref.time;
temp_selected_output.step = so_ref.step;
temp_selected_output.rxn = so_ref.rxn;
temp_selected_output.temp = so_ref.temp;
temp_selected_output.ph = so_ref.ph;
temp_selected_output.pe = so_ref.pe;
temp_selected_output.alk = so_ref.alk;
temp_selected_output.mu = so_ref.mu;
temp_selected_output.water = so_ref.water;
temp_selected_output.high_precision = so_ref.high_precision;
temp_selected_output.user_punch = so_ref.user_punch;
temp_selected_output.charge_balance = so_ref.charge_balance;
temp_selected_output.percent_error = so_ref.percent_error;
}
CParser parser(this->phrq_io);

833
tidy.cpp
View File

@ -1779,20 +1779,81 @@ tidy_punch(void)
for ( ; so_it != SelectedOutput_map.end(); so_it++)
{
current_selected_output = &(so_it->second);
if (pr.punch == FALSE ||
current_selected_output == NULL ||
!current_selected_output->Get_active() ||
if (current_selected_output == NULL ||
current_selected_output->punch_ostream == NULL)
continue;
/* totals */
for (size_t i = 0; i < current_selected_output->Get_totals().size(); i++)
{
std::pair< std::string, void *> &pair_ptr = current_selected_output->Get_totals()[i];
pair_ptr.second = master_bsearch(pair_ptr.first.c_str());
}
/* molalities */
for (size_t i = 0; i < current_selected_output->Get_molalities().size(); i++)
{
std::pair< std::string, void *> &pair_ptr = current_selected_output->Get_molalities()[i];
pair_ptr.second = s_search(pair_ptr.first.c_str());
}
/* log activities */
//for (i = 0; i < punch.count_activities; i++)
for (size_t i = 0; i < current_selected_output->Get_activities().size(); i++)
{
std::pair< std::string, void *> &pair_ptr = current_selected_output->Get_activities()[i];
pair_ptr.second = s_search(pair_ptr.first.c_str());
}
/* equilibrium phases */
//for (i = 0; i < punch.count_pure_phases; i++)
for (size_t i = 0; i < current_selected_output->Get_pure_phases().size(); i++)
{
int j;
std::pair< std::string, void *> &pair_ptr = current_selected_output->Get_pure_phases()[i];
pair_ptr.second = phase_bsearch(pair_ptr.first.c_str(), &j, FALSE);
}
/* saturation indices */
//for (i = 0; i < punch.count_si; i++)
for (size_t i = 0; i < current_selected_output->Get_si().size(); i++)
{
int j;
std::pair< std::string, void *> &pair_ptr = current_selected_output->Get_si()[i];
pair_ptr.second = phase_bsearch(pair_ptr.first.c_str(), &j, FALSE);
}
/* gases */
//for (i = 0; i < punch.count_gases; i++)
for (size_t i = 0; i < current_selected_output->Get_gases().size(); i++)
{
int j;
std::pair< std::string, void *> &pair_ptr = current_selected_output->Get_gases()[i];
pair_ptr.second = phase_bsearch(pair_ptr.first.c_str(), &j, FALSE);
}
}
/*
* Always write new headings when SELECTED_OUTPUT is read
*/
so_it = SelectedOutput_map.begin();
for ( ; so_it != SelectedOutput_map.end(); so_it++)
{
current_selected_output = &(so_it->second);
if (current_selected_output == NULL ||
current_selected_output->punch_ostream == NULL ||
!current_selected_output->Get_new_def())
continue;
phrq_io->Set_punch_ostream(current_selected_output->punch_ostream);
// UserPunch
std::map < int, UserPunch >::iterator up_it = UserPunch_map.find(current_selected_output->Get_n_user());
current_user_punch = up_it == UserPunch_map.end() ? NULL : &(up_it->second);
int l;
SelectedOutput *so_ptr = &so_it->second;
if (so_ptr->Get_high_precision() == false)
if (current_selected_output->Get_high_precision() == false)
{
l = 12;
}
@ -1800,422 +1861,358 @@ tidy_punch(void)
{
l = 20;
}
//if (punch.in == TRUE)
//{
/* totals */
// UserPunch
std::map < int, UserPunch >::iterator up_it = UserPunch_map.find(current_selected_output->Get_n_user());
current_user_punch = up_it == UserPunch_map.end() ? NULL : &(up_it->second);
for (size_t i = 0; i < so_ptr->Get_totals().size(); i++)
{
std::pair< std::string, void *> &pair_ptr = so_ptr->Get_totals()[i];
pair_ptr.second = master_bsearch(pair_ptr.first.c_str());
//punch.totals[i].master = master_bsearch(punch.totals[i].name);
}
punch_save = pr.punch;
pr.punch = TRUE;
phrq_io->Set_punch_on(true);
/* molalities */
for (size_t i = 0; i < so_ptr->Get_molalities().size(); i++)
{
std::pair< std::string, void *> &pair_ptr = so_ptr->Get_molalities()[i];
pair_ptr.second = s_search(pair_ptr.first.c_str());
//punch.molalities[i].s = s_search(punch.molalities[i].name);
}
/* constant stuff, sim, pH, etc. */
/* log activities */
//for (i = 0; i < punch.count_activities; i++)
for (size_t i = 0; i < so_ptr->Get_activities().size(); i++)
{
std::pair< std::string, void *> &pair_ptr = so_ptr->Get_activities()[i];
pair_ptr.second = s_search(pair_ptr.first.c_str());
//punch.activities[i].s = s_search(punch.activities[i].name);
}
/* equilibrium phases */
//for (i = 0; i < punch.count_pure_phases; i++)
for (size_t i = 0; i < so_ptr->Get_pure_phases().size(); i++)
{
int j;
std::pair< std::string, void *> &pair_ptr = so_ptr->Get_pure_phases()[i];
pair_ptr.second = phase_bsearch(pair_ptr.first.c_str(), &j, FALSE);
//punch.pure_phases[i].phase =
// phase_bsearch(punch.pure_phases[i].name, &j, FALSE);
}
/* saturation indices */
//for (i = 0; i < punch.count_si; i++)
for (size_t i = 0; i < so_ptr->Get_si().size(); i++)
{
int j;
std::pair< std::string, void *> &pair_ptr = so_ptr->Get_si()[i];
pair_ptr.second = phase_bsearch(pair_ptr.first.c_str(), &j, FALSE);
//punch.si[i].phase = phase_bsearch(punch.si[i].name, &j, FALSE);
}
/* gases */
//for (i = 0; i < punch.count_gases; i++)
for (size_t i = 0; i < so_ptr->Get_gases().size(); i++)
{
int j;
std::pair< std::string, void *> &pair_ptr = so_ptr->Get_gases()[i];
pair_ptr.second = phase_bsearch(pair_ptr.first.c_str(), &j, FALSE);
//punch.gases[i].phase =
// phase_bsearch(punch.gases[i].name, &j, FALSE);
}
//}
/*
* Always write new headings when SELECTED_OUTPUT is read
*/
if (so_ptr->Get_new_def())
if (current_selected_output->Get_sim() == TRUE)
{
punch_save = pr.punch;
pr.punch = TRUE;
phrq_io->Set_punch_on(true);
/* constant stuff, sim, pH, etc. */
if (so_ptr->Get_sim() == TRUE)
{
fpunchf_heading(sformatf("%*s\t", l, "sim"));
}
if (so_ptr->Get_state() == TRUE)
{
fpunchf_heading(sformatf("%*s\t", l, "state"));
}
if (so_ptr->Get_soln() == TRUE)
{
fpunchf_heading(sformatf("%*s\t", l, "soln"));
}
if (so_ptr->Get_dist() == TRUE)
{
fpunchf_heading(sformatf("%*s\t", l, "dist_x"));
}
if (so_ptr->Get_time() == TRUE)
{
fpunchf_heading(sformatf("%*s\t", l, "time"));
}
if (so_ptr->Get_step() == TRUE)
{
fpunchf_heading(sformatf("%*s\t", l, "step"));
}
if (so_ptr->Get_ph() == TRUE)
{
fpunchf_heading(sformatf("%*s\t", l, "pH"));
}
if (so_ptr->Get_pe() == TRUE)
{
fpunchf_heading(sformatf("%*s\t", l, "pe"));
}
if (so_ptr->Get_rxn() == TRUE)
{
fpunchf_heading(sformatf("%*s\t", l, "reaction"));
}
if (so_ptr->Get_temp() == TRUE)
{
fpunchf_heading(sformatf("%*s\t", l, "temp"));
}
if (so_ptr->Get_alk() == TRUE)
{
fpunchf_heading(sformatf("%*s\t", l, "Alk"));
}
if (so_ptr->Get_mu() == TRUE)
{
fpunchf_heading(sformatf("%*s\t", l, "mu"));
}
if (so_ptr->Get_water() == TRUE)
{
fpunchf_heading(sformatf("%*s\t", l, "mass_H2O"));
}
if (so_ptr->Get_charge_balance() == TRUE)
{
fpunchf_heading(sformatf("%*s\t", l, "charge"));
}
if (so_ptr->Get_percent_error() == TRUE)
{
fpunchf_heading(sformatf("%*s\t", l, "pct_err"));
}
/* totals */
//for (i = 0; i < punch.count_totals; i++)
for (size_t i = 0; i < so_ptr->Get_totals().size(); i++)
{
std::pair< std::string, void *> &pair_ref = so_ptr->Get_totals()[i];
fpunchf_heading(sformatf("%*s\t", l, pair_ref.first.c_str()));
if (pair_ref.second == NULL)
{
error_string = sformatf( "Did not find master species,"
" %s.", pair_ref.first.c_str());
warning_msg(error_string);
}
//fpunchf_heading(sformatf("%*s\t", l, punch.totals[i].name));
//if (punch.totals[i].master == NULL)
//{
// error_string = sformatf( "Did not find master species,"
// " %s.", punch.totals[i].name);
// warning_msg(error_string);
//}
}
/* molalities */
//for (i = 0; i < punch.count_molalities; i++)
for (size_t i = 0; i < so_ptr->Get_molalities().size(); i++)
{
std::pair< std::string, void *> &pair_ref = so_ptr->Get_molalities()[i];
std::string name = "m_";
name.append(pair_ref.first);
fpunchf_heading(sformatf("%*s\t", l, name.c_str()));
if (pair_ref.second == NULL)
{
error_string = sformatf( "Did not find species,"
" %s.", pair_ref.first.c_str());
warning_msg(error_string);
}
//strcpy(token, "m_");
//strcat(token, punch.molalities[i].name);
//fpunchf_heading(sformatf("%*s\t", l, token));
//if (punch.molalities[i].s == NULL)
//{
// error_string = sformatf( "Did not find species,"
// " %s.", punch.molalities[i].name);
// warning_msg(error_string);
//}
}
/* log activities */
//for (i = 0; i < punch.count_activities; i++)
for (size_t i = 0; i < so_ptr->Get_activities().size(); i++)
{
std::pair< std::string, void *> &pair_ref = so_ptr->Get_activities()[i];
std::string name = "la_";
name.append(pair_ref.first);
fpunchf_heading(sformatf("%*s\t", l, name.c_str()));
if (pair_ref.second == NULL)
{
error_string = sformatf( "Did not find species,"
" %s.", pair_ref.first.c_str());
warning_msg(error_string);
}
//strcpy(token, "la_");
//strcat(token, punch.activities[i].name);
//fpunchf_heading(sformatf("%*s\t", l, token));
//if (punch.activities[i].s == NULL)
//{
// error_string = sformatf( "Did not find species, "
// "%s.", punch.activities[i].name);
// warning_msg(error_string);
//}
}
/* equilibrium phases */
//for (i = 0; i < punch.count_pure_phases; i++)
for (size_t i = 0; i < so_ptr->Get_pure_phases().size(); i++)
{
std::pair< std::string, void *> &pair_ref = so_ptr->Get_pure_phases()[i];
fpunchf_heading(sformatf("%*s\t", l, pair_ref.first.c_str()));
std::string name = "d_";
name.append(pair_ref.first);
fpunchf_heading(sformatf("%*s\t", l, name.c_str()));
if (pair_ref.second == NULL)
{
error_string = sformatf( "Did not find phase,"
" %s.", pair_ref.first.c_str());
warning_msg(error_string);
}
//strcpy(token, "d_");
//strcat(token, punch.pure_phases[i].name);
//fpunchf_heading(sformatf("%*s\t", l, punch.pure_phases[i].name));
//fpunchf_heading(sformatf("%*s\t", l, token));
//if (punch.pure_phases[i].phase == NULL)
//{
// error_string = sformatf( "Did not find phase, "
// "%s.", punch.pure_phases[i].name);
// warning_msg(error_string);
//}
}
/* saturation indices */
//for (i = 0; i < punch.count_si; i++)
for (size_t i = 0; i < so_ptr->Get_si().size(); i++)
{
std::pair< std::string, void *> &pair_ref = so_ptr->Get_si()[i];
std::string name = "si_";
name.append(pair_ref.first);
fpunchf_heading(sformatf("%*s\t", l, name.c_str()));
if (pair_ref.second == NULL)
{
error_string = sformatf( "Did not find phase,"
" %s.", pair_ref.first.c_str());
warning_msg(error_string);
}
//strcpy(token, "si_");
//strcat(token, punch.si[i].name);
//fpunchf_heading(sformatf("%*s\t", l, token));
//if (punch.si[i].phase == NULL)
//{
// error_string = sformatf( "Did not find phase, "
// "%s.", punch.si[i].name);
// warning_msg(error_string);
//}
}
/* gases */
//if (punch.count_gases > 0)
if (so_ptr->Get_gases().size() > 0)
{
fpunchf_heading(sformatf("%*s\t", l, "pressure"));
fpunchf_heading(sformatf("%*s\t", l, "total mol"));
fpunchf_heading(sformatf("%*s\t", l, "volume"));
}
//for (i = 0; i < punch.count_gases; i++)
for (size_t i = 0; i < so_ptr->Get_gases().size(); i++)
{
std::pair< std::string, void *> &pair_ref = so_ptr->Get_gases()[i];
std::string name = "g_";
name.append(pair_ref.first);
fpunchf_heading(sformatf("%*s\t", l, name.c_str()));
if (pair_ref.second == NULL)
{
error_string = sformatf( "Did not find phase,"
" %s.", pair_ref.first.c_str());
warning_msg(error_string);
}
//strcpy(token, "g_");
//strcat(token, punch.gases[i].name);
//fpunchf_heading(sformatf("%*s\t", l, token));
//if (punch.gases[i].phase == NULL)
//{
// error_string = sformatf( "Did not find phase, "
// "%s.", punch.gases[i].name);
// warning_msg(error_string);
//}
}
/* kinetics */
//for (i = 0; i < punch.count_kinetics; i++)
for (size_t i = 0; i < so_ptr->Get_kinetics().size(); i++)
{
std::pair< std::string, void *> &pair_ref = so_ptr->Get_kinetics()[i];
std::string name = "k_";
name.append(pair_ref.first);
fpunchf_heading(sformatf("%*s\t", l, name.c_str()));
name = "dk_";
name.append(pair_ref.first);
fpunchf_heading(sformatf("%*s\t", l, name.c_str()));
//strcpy(token, "k_");
//strcat(token, punch.kinetics[i].name);
//fpunchf_heading(sformatf("%*s\t", l, token));
//strcpy(token, "dk_");
//strcat(token, punch.kinetics[i].name);
//fpunchf_heading(sformatf("%*s\t", l, token));
}
/* solid solutions */
//for (i = 0; i < punch.count_s_s; i++)
for (size_t i = 0; i < so_ptr->Get_s_s().size(); i++)
{
std::pair< std::string, void *> &pair_ref = so_ptr->Get_s_s()[i];
std::string name = "ss_";
name.append(pair_ref.first);
fpunchf_heading(sformatf("%*s\t", l, name.c_str()));
//strcpy(token, "s_");
//strcat(token, punch.s_s[i].name);
//fpunchf_heading(sformatf("%*s\t", l, token));
}
/* isotopes */
//for (i = 0; i < punch.count_isotopes; i++)
for (size_t i = 0; i < so_ptr->Get_isotopes().size(); i++)
{
std::pair< std::string, void *> &pair_ref = so_ptr->Get_isotopes()[i];
if (isotope_ratio_search(pair_ref.first.c_str()) == NULL)
{
error_string = sformatf(
"Did not find isotope_ratio definition for "
"%s in -isotopes of SELECTED_OUTPUT.\n%s must be defined in ISOTOPE_RATIO data block.",
pair_ref.first.c_str(), pair_ref.first.c_str());
warning_msg(error_string);
}
std::string name = "I_";
name.append(pair_ref.first);
fpunchf_heading(sformatf("%*s\t", l, name.c_str()));
//if (isotope_ratio_search(punch.isotopes[i].name) == NULL)
//{
// error_string = sformatf(
// "Did not find isotope_ratio definition for "
// "%s in -isotopes of SELECTED_OUTPUT.\n%s must be defined in ISOTOPE_RATIO data block.",
// punch.isotopes[i].name, punch.isotopes[i].name);
// warning_msg(error_string);
//}
//strcpy(token, "I_");
//strcat(token, punch.isotopes[i].name);
//fpunchf_heading(sformatf("%*s\t", l, token));
}
/* calculate_values */
//for (i = 0; i < punch.count_calculate_values; i++)
for (size_t i = 0; i < so_ptr->Get_calculate_values().size(); i++)
{
std::pair< std::string, void *> &pair_ref = so_ptr->Get_calculate_values()[i];
if (calculate_value_search(pair_ref.first.c_str()) == NULL)
{
error_string = sformatf(
"Did not find calculate_values definition for "
"%s in -calculate_values of SELECTED_OUTPUT.\n%s must be defined in CALCULATE_VALUES data block.",
pair_ref.first.c_str(),
pair_ref.first.c_str());
warning_msg(error_string);
}
std::string name = "V_";
name.append(pair_ref.first);
fpunchf_heading(sformatf("%*s\t", l, name.c_str()));
//if (calculate_value_search(punch.calculate_values[i].name) == NULL)
//{
// error_string = sformatf(
// "Did not find calculate_values definition for "
// "%s in -calculate_values of SELECTED_OUTPUT.\n%s must be defined in CALCULATE_VALUES data block.",
// punch.calculate_values[i].name,
// punch.calculate_values[i].name);
// warning_msg(error_string);
//}
//strcpy(token, "V_");
//strcat(token, punch.calculate_values[i].name);
//fpunchf_heading(sformatf("%*s\t", l, token));
}
/* user_punch */
if (current_user_punch != NULL)
{
for (size_t i = 0; i < current_user_punch->Get_headings().size(); i++)
{
fpunchf_heading(sformatf("%*s\t", l, current_user_punch->Get_headings()[i].c_str()));
}
}
fpunchf_heading("\n");
//if (punch.user_punch == TRUE)
//{
// for (i = 0; i < user_punch_count_headings; i++)
// {
// fpunchf_heading(sformatf("%*s\t", l, user_punch_headings[i]));
// }
//}
//fpunchf_heading("\n");
so_ptr->Set_new_def(false);
pr.punch = punch_save;
phrq_io->Set_punch_on(pr.punch == TRUE);
fpunchf_heading(sformatf("%*s\t", l, "sim"));
}
if (current_selected_output->Get_state() == TRUE)
{
fpunchf_heading(sformatf("%*s\t", l, "state"));
}
if (current_selected_output->Get_soln() == TRUE)
{
fpunchf_heading(sformatf("%*s\t", l, "soln"));
}
if (current_selected_output->Get_dist() == TRUE)
{
fpunchf_heading(sformatf("%*s\t", l, "dist_x"));
}
if (current_selected_output->Get_time() == TRUE)
{
fpunchf_heading(sformatf("%*s\t", l, "time"));
}
if (current_selected_output->Get_step() == TRUE)
{
fpunchf_heading(sformatf("%*s\t", l, "step"));
}
if (current_selected_output->Get_ph() == TRUE)
{
fpunchf_heading(sformatf("%*s\t", l, "pH"));
}
if (current_selected_output->Get_pe() == TRUE)
{
fpunchf_heading(sformatf("%*s\t", l, "pe"));
}
if (current_selected_output->Get_rxn() == TRUE)
{
fpunchf_heading(sformatf("%*s\t", l, "reaction"));
}
if (current_selected_output->Get_temp() == TRUE)
{
fpunchf_heading(sformatf("%*s\t", l, "temp"));
}
if (current_selected_output->Get_alk() == TRUE)
{
fpunchf_heading(sformatf("%*s\t", l, "Alk"));
}
if (current_selected_output->Get_mu() == TRUE)
{
fpunchf_heading(sformatf("%*s\t", l, "mu"));
}
if (current_selected_output->Get_water() == TRUE)
{
fpunchf_heading(sformatf("%*s\t", l, "mass_H2O"));
}
if (current_selected_output->Get_charge_balance() == TRUE)
{
fpunchf_heading(sformatf("%*s\t", l, "charge"));
}
if (current_selected_output->Get_percent_error() == TRUE)
{
fpunchf_heading(sformatf("%*s\t", l, "pct_err"));
}
/* totals */
//for (i = 0; i < punch.count_totals; i++)
for (size_t i = 0; i < current_selected_output->Get_totals().size(); i++)
{
std::pair< std::string, void *> &pair_ref = current_selected_output->Get_totals()[i];
fpunchf_heading(sformatf("%*s\t", l, pair_ref.first.c_str()));
if (pair_ref.second == NULL)
{
error_string = sformatf( "Did not find master species,"
" %s.", pair_ref.first.c_str());
warning_msg(error_string);
}
//fpunchf_heading(sformatf("%*s\t", l, punch.totals[i].name));
//if (punch.totals[i].master == NULL)
//{
// error_string = sformatf( "Did not find master species,"
// " %s.", punch.totals[i].name);
// warning_msg(error_string);
//}
}
/* molalities */
//for (i = 0; i < punch.count_molalities; i++)
for (size_t i = 0; i < current_selected_output->Get_molalities().size(); i++)
{
std::pair< std::string, void *> &pair_ref = current_selected_output->Get_molalities()[i];
std::string name = "m_";
name.append(pair_ref.first);
fpunchf_heading(sformatf("%*s\t", l, name.c_str()));
if (pair_ref.second == NULL)
{
error_string = sformatf( "Did not find species,"
" %s.", pair_ref.first.c_str());
warning_msg(error_string);
}
//strcpy(token, "m_");
//strcat(token, punch.molalities[i].name);
//fpunchf_heading(sformatf("%*s\t", l, token));
//if (punch.molalities[i].s == NULL)
//{
// error_string = sformatf( "Did not find species,"
// " %s.", punch.molalities[i].name);
// warning_msg(error_string);
//}
}
/* log activities */
//for (i = 0; i < punch.count_activities; i++)
for (size_t i = 0; i < current_selected_output->Get_activities().size(); i++)
{
std::pair< std::string, void *> &pair_ref = current_selected_output->Get_activities()[i];
std::string name = "la_";
name.append(pair_ref.first);
fpunchf_heading(sformatf("%*s\t", l, name.c_str()));
if (pair_ref.second == NULL)
{
error_string = sformatf( "Did not find species,"
" %s.", pair_ref.first.c_str());
warning_msg(error_string);
}
//strcpy(token, "la_");
//strcat(token, punch.activities[i].name);
//fpunchf_heading(sformatf("%*s\t", l, token));
//if (punch.activities[i].s == NULL)
//{
// error_string = sformatf( "Did not find species, "
// "%s.", punch.activities[i].name);
// warning_msg(error_string);
//}
}
/* equilibrium phases */
//for (i = 0; i < punch.count_pure_phases; i++)
for (size_t i = 0; i < current_selected_output->Get_pure_phases().size(); i++)
{
std::pair< std::string, void *> &pair_ref = current_selected_output->Get_pure_phases()[i];
fpunchf_heading(sformatf("%*s\t", l, pair_ref.first.c_str()));
std::string name = "d_";
name.append(pair_ref.first);
fpunchf_heading(sformatf("%*s\t", l, name.c_str()));
if (pair_ref.second == NULL)
{
error_string = sformatf( "Did not find phase,"
" %s.", pair_ref.first.c_str());
warning_msg(error_string);
}
//strcpy(token, "d_");
//strcat(token, punch.pure_phases[i].name);
//fpunchf_heading(sformatf("%*s\t", l, punch.pure_phases[i].name));
//fpunchf_heading(sformatf("%*s\t", l, token));
//if (punch.pure_phases[i].phase == NULL)
//{
// error_string = sformatf( "Did not find phase, "
// "%s.", punch.pure_phases[i].name);
// warning_msg(error_string);
//}
}
/* saturation indices */
//for (i = 0; i < punch.count_si; i++)
for (size_t i = 0; i < current_selected_output->Get_si().size(); i++)
{
std::pair< std::string, void *> &pair_ref = current_selected_output->Get_si()[i];
std::string name = "si_";
name.append(pair_ref.first);
fpunchf_heading(sformatf("%*s\t", l, name.c_str()));
if (pair_ref.second == NULL)
{
error_string = sformatf( "Did not find phase,"
" %s.", pair_ref.first.c_str());
warning_msg(error_string);
}
//strcpy(token, "si_");
//strcat(token, punch.si[i].name);
//fpunchf_heading(sformatf("%*s\t", l, token));
//if (punch.si[i].phase == NULL)
//{
// error_string = sformatf( "Did not find phase, "
// "%s.", punch.si[i].name);
// warning_msg(error_string);
//}
}
/* gases */
//if (punch.count_gases > 0)
if (current_selected_output->Get_gases().size() > 0)
{
fpunchf_heading(sformatf("%*s\t", l, "pressure"));
fpunchf_heading(sformatf("%*s\t", l, "total mol"));
fpunchf_heading(sformatf("%*s\t", l, "volume"));
}
//for (i = 0; i < punch.count_gases; i++)
for (size_t i = 0; i < current_selected_output->Get_gases().size(); i++)
{
std::pair< std::string, void *> &pair_ref = current_selected_output->Get_gases()[i];
std::string name = "g_";
name.append(pair_ref.first);
fpunchf_heading(sformatf("%*s\t", l, name.c_str()));
if (pair_ref.second == NULL)
{
error_string = sformatf( "Did not find phase,"
" %s.", pair_ref.first.c_str());
warning_msg(error_string);
}
//strcpy(token, "g_");
//strcat(token, punch.gases[i].name);
//fpunchf_heading(sformatf("%*s\t", l, token));
//if (punch.gases[i].phase == NULL)
//{
// error_string = sformatf( "Did not find phase, "
// "%s.", punch.gases[i].name);
// warning_msg(error_string);
//}
}
/* kinetics */
//for (i = 0; i < punch.count_kinetics; i++)
for (size_t i = 0; i < current_selected_output->Get_kinetics().size(); i++)
{
std::pair< std::string, void *> &pair_ref = current_selected_output->Get_kinetics()[i];
std::string name = "k_";
name.append(pair_ref.first);
fpunchf_heading(sformatf("%*s\t", l, name.c_str()));
name = "dk_";
name.append(pair_ref.first);
fpunchf_heading(sformatf("%*s\t", l, name.c_str()));
//strcpy(token, "k_");
//strcat(token, punch.kinetics[i].name);
//fpunchf_heading(sformatf("%*s\t", l, token));
//strcpy(token, "dk_");
//strcat(token, punch.kinetics[i].name);
//fpunchf_heading(sformatf("%*s\t", l, token));
}
/* solid solutions */
//for (i = 0; i < punch.count_s_s; i++)
for (size_t i = 0; i < current_selected_output->Get_s_s().size(); i++)
{
std::pair< std::string, void *> &pair_ref = current_selected_output->Get_s_s()[i];
std::string name = "s_";
name.append(pair_ref.first);
fpunchf_heading(sformatf("%*s\t", l, name.c_str()));
//strcpy(token, "s_");
//strcat(token, punch.s_s[i].name);
//fpunchf_heading(sformatf("%*s\t", l, token));
}
/* isotopes */
//for (i = 0; i < punch.count_isotopes; i++)
for (size_t i = 0; i < current_selected_output->Get_isotopes().size(); i++)
{
std::pair< std::string, void *> &pair_ref = current_selected_output->Get_isotopes()[i];
if (isotope_ratio_search(pair_ref.first.c_str()) == NULL)
{
error_string = sformatf(
"Did not find isotope_ratio definition for "
"%s in -isotopes of SELECTED_OUTPUT.\n%s must be defined in ISOTOPE_RATIO data block.",
pair_ref.first.c_str(), pair_ref.first.c_str());
warning_msg(error_string);
}
std::string name = "I_";
name.append(pair_ref.first);
fpunchf_heading(sformatf("%*s\t", l, name.c_str()));
//if (isotope_ratio_search(punch.isotopes[i].name) == NULL)
//{
// error_string = sformatf(
// "Did not find isotope_ratio definition for "
// "%s in -isotopes of SELECTED_OUTPUT.\n%s must be defined in ISOTOPE_RATIO data block.",
// punch.isotopes[i].name, punch.isotopes[i].name);
// warning_msg(error_string);
//}
//strcpy(token, "I_");
//strcat(token, punch.isotopes[i].name);
//fpunchf_heading(sformatf("%*s\t", l, token));
}
/* calculate_values */
//for (i = 0; i < punch.count_calculate_values; i++)
for (size_t i = 0; i < current_selected_output->Get_calculate_values().size(); i++)
{
std::pair< std::string, void *> &pair_ref = current_selected_output->Get_calculate_values()[i];
if (calculate_value_search(pair_ref.first.c_str()) == NULL)
{
error_string = sformatf(
"Did not find calculate_values definition for "
"%s in -calculate_values of SELECTED_OUTPUT.\n%s must be defined in CALCULATE_VALUES data block.",
pair_ref.first.c_str(),
pair_ref.first.c_str());
warning_msg(error_string);
}
std::string name = "V_";
name.append(pair_ref.first);
fpunchf_heading(sformatf("%*s\t", l, name.c_str()));
//if (calculate_value_search(punch.calculate_values[i].name) == NULL)
//{
// error_string = sformatf(
// "Did not find calculate_values definition for "
// "%s in -calculate_values of SELECTED_OUTPUT.\n%s must be defined in CALCULATE_VALUES data block.",
// punch.calculate_values[i].name,
// punch.calculate_values[i].name);
// warning_msg(error_string);
//}
//strcpy(token, "V_");
//strcat(token, punch.calculate_values[i].name);
//fpunchf_heading(sformatf("%*s\t", l, token));
}
/* user_punch */
if (current_user_punch != NULL && current_selected_output->Get_user_punch())
{
for (size_t i = 0; i < current_user_punch->Get_headings().size(); i++)
{
fpunchf_heading(sformatf("%*s\t", l, current_user_punch->Get_headings()[i].c_str()));
}
}
fpunchf_heading("\n");
//if (punch.user_punch == TRUE)
//{
// for (i = 0; i < user_punch_count_headings; i++)
// {
// fpunchf_heading(sformatf("%*s\t", l, user_punch_headings[i]));
// }
//}
//fpunchf_heading("\n");
current_selected_output->Set_new_def(false);
pr.punch = punch_save;
phrq_io->Set_punch_on(pr.punch == TRUE);
punch_flush();
}
current_selected_output = NULL;
current_user_punch = NULL;
phrq_io->Set_punch_ostream(NULL);