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dbacchet committed 19a52f3

added theta-T calc program and some result

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  • Parent commits b3f9a15

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Files changed (10)

File src/lg_adsorption/ebner_theta_t_main.cpp

+#include <iostream>
+#include <string>
+#include <vector>
+#include <cmath>
+
+#include "cmdline.h"
+
+#include "memory_allocator.h"
+#include "profiler_macros.h"
+#include "mutex.h"
+#include "thread.h"
+using namespace foundation;
+
+#include "base/logger.h"
+#include "base/time_utils.h"
+#include "threadpool/thread_pool.h"
+
+#include "dSFMT.h"
+
+#include "ebner.h"
+
+
+// global variables
+const unsigned int N=20;
+dsfmt_t dsfmt;
+
+struct SampleData
+{
+    Ebner      *ebner;
+    double      x;
+    double      gamma;
+    double      final_energy;  ///< [out] final energy
+    double      final_theta;   ///< [out] final layer coverage
+};
+
+
+/// find the layer coverage using the ebner model
+void ebner_find_theta(void *data)
+{
+    SampleData *sd = (SampleData*)data;
+    // calc
+    double theta = 0.0;
+    double energy = 0.0;
+    theta = sd->ebner->calc_theta(sd->gamma,300,250,&energy);
+    // set data
+    sd->final_theta = theta;
+    sd->final_energy = energy;
+
+    logInfo("x=%6.3f gamma=%6.3f theta=%6.3f energy=%6.3f\n", sd->x, sd->gamma, sd->final_theta, sd->final_energy);
+}
+
+
+
+int main( int argc, char *argv[] )
+{
+#ifdef __Debug__
+int dbidx = 0;
+std::cout << "enter a number:";
+std::cin >> dbidx;
+#endif //__Debug__
+
+    // init basic systems
+    memory_globals::init();
+    events_globals::init(10*1024*1024);
+
+    // init random number generator
+    dsfmt_init_gen_rand(&dsfmt,20110912);
+
+    cmdline::parser params;
+    params.add<double>("alpha", 'a', "substrate strength", false, 1.75, cmdline::range(0.0,100.0));
+    params.add<int>("samples", 's', "number of samples", false, 100, cmdline::range(1, 10000));
+    params.add<std::string>("interaction_range", 'r', "interparticle interaction range", false, "long", cmdline::oneof<std::string>("short", "long"));
+    params.add<double>("t_min", '\0', "Tstar initial value", false, 1.5, cmdline::range(0.0,10.0));
+    params.add<double>("t_max", '\0', "Tstar final value", false, 3.0, cmdline::range(0.0,10.0));
+    params.add<int>("t_samples", 't', "number of Tstar samples", false, 100, cmdline::range(1, 10000));
+    params.parse_check(argc, argv);
+
+    // user parameters
+    double alpha = params.get<double>("alpha");
+    double t_min = params.get<double>("t_min");
+    double t_max = params.get<double>("t_max");
+    // double Tstar = params.get<double>("tstar");
+    int num_samples = params.get<int>("samples");
+    int t_samples   = params.get<int>("t_samples");
+    std::string potential_range = params.get<std::string>("interaction_range");
+    bool long_range = potential_range=="long";
+
+    // parameters
+
+    const double sigma = 3.405;       // Angstrom
+    const double sigma_w = 3.735;     // Angstrom
+    const double eps_k = 120.0;         // K
+    const double eps_w_k = 160.0;     // K
+    const double D = 0.846;       // n_w * sigma_w**3
+    const int N = 20;
+
+    // final data: 
+    // rows = theta
+    // cols = gamma
+    // data = layers
+
+    Ebner ebner(N, sigma, sigma_w, alpha, eps_k, eps_w_k, D, long_range);
+
+    const double gamma_min = -10.5;
+    const double gamma_max = -0.01;
+    double scaling = 1.0;
+    double x_min = exp(gamma_max*scaling);
+    double x_max = exp(gamma_min*scaling);
+
+    char filename[256];
+    sprintf(filename,"ebner_theta_t_out_A%.2f_T%.2f_%.2f_%s.dat",alpha,t_min,t_max,potential_range.c_str());
+    FILE *fp = fopen(filename,"w");
+    if (!fp)
+        return -1;
+    fprintf(fp, " X");
+    for (unsigned int i=0; i<num_samples; i++)
+            fprintf(fp, " %.2f",log(x_min + (x_max-x_min)*(num_samples-1-i)/(num_samples-1))/scaling);
+    fprintf(fp, "\n");
+
+    double tdelta = (t_max-t_min)/t_samples;
+    for (double Tstar = t_min; Tstar<=t_max; Tstar+=tdelta)
+    {
+        ebner.set_Tstar(Tstar);
+
+        // init test data
+        std::vector<SampleData> samples(num_samples);
+        for (unsigned int i=0; i<num_samples; i++)
+        {
+            samples[i].ebner = &ebner;
+            samples[i].x = x_min + (x_max-x_min)*(num_samples-1-i)/(num_samples-1);
+            samples[i].gamma = log(samples[i].x)/scaling;
+            samples[i].final_energy = -1.0;
+            samples[i].final_theta = -1.0;
+        }
+
+        // init pool
+        threadpool::ThreadPool pool;
+        pool.initialize(8);
+        logInfo("Thread pool Initialized with %d threads.\n", pool.num_active_threads());
+        for (unsigned int i=0; i<num_samples; i++)
+            pool.add_job(ebner_find_theta, &samples[i]);
+
+        // execute
+        logInfo("Calculating for Tstar=%f...\n",Tstar);
+        pool.start_processing();
+        while (pool.has_waiting_tasks())
+        {
+            utils::sleep(10);   // sleep 10 ms
+        }
+        // shutdown
+        pool.stop_processing();
+        pool.shutdown();
+        logInfo("Done...\n");
+
+        fprintf(fp, "%.2f",Tstar);
+        for (unsigned int i=0; i<num_samples; i++)
+            fprintf(fp, " %f",samples[i].final_theta);
+        fprintf(fp, "\n");
+
+    }
+
+    fclose(fp);
+
+    // dump events to file
+    events_globals::dump_to_file("ebner_theta_t_profile.json");
+
+    // gracefully shutdown systems
+    events_globals::shutdown();
+    memory_globals::shutdown();
+
+    // Exit program
+    exit( EXIT_SUCCESS );
+}
+
+

File src/lg_adsorption/results/theta_t/ebner_theta_t_out_A3.00_T1.50_3.00_long.dat

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