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mytrim_uo2.cc
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mytrim_uo2.cc
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/***************************************************************************
* Copyright (C) 2008 by Daniel Schwen *
* *
* This program is free software; you can redistribute it and/or modify *
* it under the terms of the GNU General Public License as published by *
* the Free Software Foundation; either version 2 of the License, or *
* (at your option) any later version. *
* *
* This program is distributed in the hope that it will be useful, *
* but WITHOUT ANY WARRANTY; without even the implied warranty of *
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the *
* GNU General Public License for more details. *
* *
* You should have received a copy of the GNU General Public License *
* along with this program; if not, write to the *
* Free Software Foundation, Inc., *
* 59 Temple Place - Suite 330, Boston, MA 02111-1307, USA. *
***************************************************************************/
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif
#include <iostream>
#include <fstream>
#include <sstream>
#include <stdio.h>
#include <stdlib.h>
#include <queue>
#define _USE_MATH_DEFINES
#include <cmath>
#include "simconf.h"
#include "element.h"
#include "material.h"
#include "sample_clusters.h"
#include "ion.h"
#include "trim.h"
#include "invert.h"
#include "functions.h"
int main(int argc, char *argv[])
{
char fname[200];
if( argc != 5 ) {
cerr << "syntax:\n"
<< argv[0] << " basename r Cbfactor Nev\n\n"
<< "r Bubble radius in Ang\n"
<< "Cbfactor=1 => 7e-4 bubbles/nm^3\n"
<< "Nev number of fission events (two fragemnts each)\n";
return 1;
}
// run mode
enum RunMode { PLAIN, PHONONS, DEFECTS };
//RunMode mode = DEFECTS;
RunMode mode = PHONONS;
// seed random number generator from system entropy pool
// we internally use the libc random function (not r250c, which is not threadsafe)
int seed;
FILE *urand = fopen( "/dev/random", "r" );
fread( &seed, sizeof(int), 1, urand );
fclose( urand );
r250_init( seed<0 ? -seed : seed );
// initialize global parameter structure and read data tables from file
simconf = new simconfType;
// initialize sample structure
sampleClusters *sample = new sampleClusters(400.0, 400.0, 400.0);
// initialize trim engine for the sample
trimBase *trim;
ofstream auxout;
std::stringstream auxoutname;
switch (mode) {
case PLAIN:
trim = new trimBase(sample);
break;
case PHONONS:
auxoutname << argv[1] << ".phonons";
auxout.open( auxoutname.str().c_str() );
trim = new trimPhononOut(sample, auxout);
break;
case DEFECTS:
auxoutname << argv[1] << ".defects";
auxout.open( auxoutname.str().c_str() );
trim = new trimDefectLog(sample, auxout);
break;
default:
return 1;
}
//double r = 10.0;
double r = atof( argv[2] ); //10.0;
double Cbf = atof( argv[3] );
int Nev = atoi( argv[4] );
//sample->bc[0] = CUT; // no pbc in x dir
sample->initSpatialhash( int( sample->w[0] / r ) - 1,
int( sample->w[1] / r ) - 1,
int( sample->w[2] / r ) - 1 );
// double atp = 0.1; // 10at% Mo 90at%Cu
double v_sam = sample->w[0] * sample->w[1] * sample->w[2];
double v_cl = 4.0/3.0 * M_PI * cub(r);
int n_cl; // = atp * scoef[29-1].atrho * v_sam / ( v_cl * ( ( 1.0 - atp) * scoef[42-1].atrho + atp * scoef[29-1].atrho ) );
n_cl = v_sam * 7.0e-7 * Cbf ; // Ola06 7e-4/nm^3
//fprintf( stderr, "adding %d clusters to reach %fat%% Mo\n", n_cl, atp * 100.0 );
cerr << "adding " << n_cl << " clusters...\n";
// cluster surfaces must be at least 25.0 Ang apart
sample->addRandomClusters( n_cl, r, 25.0 );
// write cluster coords with tag numbers
snprintf( fname, 199, "%s.clcoor", argv[1] );
FILE *ccf = fopen( fname, "wt" );
for( int i = 0; i < sample->cn; i++)
fprintf( ccf, "%f %f %f %f %d\n", sample->c[0][i], sample->c[1][i], sample->c[2][i], sample->c[3][i], i );
fclose( ccf );
cerr << "sample built.\n";
//return 0;
materialBase *material;
elementBase *element;
// UO2 TODO: Eidplacement and binding energies!
material = new materialBase( 10.0 ); // rho
element = new elementBase;
element->z = 92; // U
element->m = 235.0;
element->t = 1.0;
material->element.push_back( element );
element = new elementBase;
element->z = 8; // O
element->m = 16.0;
element->t = 2.0;
material->element.push_back( element );
material->prepare(); // all materials added
sample->material.push_back( material ); // add material to sample
double N_UO2 = material->arho;
// xe bubble
int gas_z1 = 54;
material = new materialBase( 3.5 ); // rho
element = new elementBase;
element->z = gas_z1; // Xe
element->m = 132.0;
element->t = 1.0;
material->element.push_back( element );
material->prepare();
sample->material.push_back( material ); // add material to sample
N_UO2 *= (sample->w[0]*sample->w[1]*sample->w[2] - sample->cn * 4.0/3.0 * M_PI * pow(r,3.0));
cout << "N_UO2 = " << N_UO2 << endl;
double N_gas = sample->cn * material->arho * 4.0/3.0 * M_PI * pow(r,3.0);
cout << "N_gas = " << N_gas << " (arho=" << material->arho << ")\n";
// create a FIFO for recoils
queue<ionBase*> recoils;
double norm;
double jmp = 2.7; // diffusion jump distance
int jumps;
double dif[3];
massInverter *m = new massInverter;
energyInverter *e = new energyInverter;
double A1, A2, Etot, E1, E2;
int Z1, Z2;
snprintf( fname, 199, "%s.Erec", argv[1] );
FILE *erec = fopen( fname, "wt" );
snprintf( fname, 199, "%s.dist", argv[1] );
FILE *rdist = fopen( fname, "wt" );
double pos1[3];
ionMDtag *ff1, *ff2, *pka;
// Nev fission events
for( int n = 0; n < Nev; n++ )
{
if( n % 10 == 0 ) cerr << "event #" << n+1 << "\n";
ff1 = new ionMDtag;
ff1->gen = 0; // generation (0 = PKA)
ff1->tag = -1;
ff1->md = 0;
// generate fission fragment data
A1 = m->x( dr250() );
A2 = 235.0 - A1;
e->setMass(A1);
Etot = e->x( dr250() );
E1 = Etot * A2 / (A1+A2);
E2 = Etot - E1;
Z1 = round( ( A1 * 92.0 ) / 235.0 );
Z2 = 92 - Z1;
ff1->z1 = Z1;
ff1->m1 = A1;
ff1->e = E1 * 1.0e6;
do
{
for( int i = 0; i < 3; i++ ) ff1->dir[i] = dr250() - 0.5;
norm = v_dot( ff1->dir, ff1->dir );
}
while( norm <= 0.0001 );
v_scale( ff1->dir, 1.0 / sqrtf( norm ) );
// random origin
for( int i = 0; i < 3; i++ ) ff1->pos[i] = dr250() * sample->w[i];
ff1->set_ef();
recoils.push( ff1 );
ff2 = new ionMDtag( *ff1 ); // copy constructor
// reverse direction
for( int i = 0; i < 3; i++ ) ff2->dir[i] *= -1.0;
ff2->z1 = Z2;
ff2->m1 = A2;
ff2->e = E2 * 1.0e6;
ff2->set_ef();
recoils.push( ff2 );
cout << "A1=" << A1 << " Z1=" << Z1 << " (" << E1 << " MeV)\t"
<< "A2=" << A1 << " Z2=" << Z2 << " (" << E2 << " MeV)\n";
// total energy of this fission event
double Efiss = ff1->e + ff2->e;
while( !recoils.empty() )
{
pka = dynamic_cast<ionMDtag*>(recoils.front());
recoils.pop();
sample->averages(pka);
// do ion analysis/processing BEFORE the cascade here
if (pka->z1 == gas_z1)
{
// mark the first recoil that falls into the MD energy gap with 1
// (child generations increase the number)
if (pka->e > 200 && pka->e < 12000 && pka->md == 0) pka->md = 1;
if (pka->gen > 0)
{
// output energy and recoil generation
fprintf( erec, "%f\t%d\t%d\n", pka->e, pka->gen, pka->md );
}
if (pka->tag >= 0)
{
for (int i = 0; i < 3; i++)
{
dif[i] = sample->c[i][pka->tag] - pka->pos[i];
if( sample->bc[i] == sampleBase::PBC )
dif[i] -= round( dif[i] / sample->w[i] ) * sample->w[i];
pos1[i] = pka->pos[i] + dif[i];
//printf( "%f\t%f\t%f\n", sample->c[i][pka->tag], pka->pos[i], pos1[i] );
}
//printf( "\n" );
}
}
// follow this ion's trajectory and store recoils
// printf( "%f\t%d\n", pka->e, pka->z1 );
trim->trim(pka, recoils);
// do ion analysis/processing AFTER the cascade here
// pka is GAS
if (pka->z1 == gas_z1)
{
// output
//printf( "%f %f %f %d\n", pka->pos[0], pka->pos[1], pka->pos[2], pka->tag );
// print out distance to cluster of origin center (and depth of recoil)
if (pka->tag >= 0) {
for( int i = 0; i < 3; i++ )
dif[i] = pos1[i] - pka->pos[i];
fprintf( rdist, "%f %d %f %f %f\n", sqrt( v_dot( dif, dif ) ),
pka->md, pka->pos[0], pka->pos[1], pka->pos[2] );
}
}
// done with this recoil
delete pka;
}
// check if all energy is accounted for
cout << simconf->EelTotal << endl;
cout << simconf->EnucTotal << endl;
cout << Efiss-(simconf->EelTotal+simconf->EnucTotal) << endl;
simconf->EelTotal = 0.0;
simconf->EnucTotal = 0.0;
}
fclose(rdist);
fclose(erec);
if (mode != PLAIN) auxout.close();
return EXIT_SUCCESS;
}