From: hackbard Date: Mon, 10 Sep 2007 12:32:36 +0000 (+0200) Subject: some initial foo checkin of posic (posic reimplemantation) X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=commitdiff_plain;h=0997ce5be4b030700700994aa74772bbca64df58;p=physik%2Fposic.git some initial foo checkin of posic (posic reimplemantation) --- diff --git a/Makefile b/Makefile index 8f0d97c..abffa6d 100644 --- a/Makefile +++ b/Makefile @@ -16,7 +16,9 @@ DEPS = moldyn.o visual/visual.o random/random.o list/list.o DEPS += potentials/lennard_jones.o potentials/harmonic_oscillator.o DEPS += potentials/tersoff.o potentials/albe.o -all: sic fluctuation_calc postproc +all: posic sic fluctuation_calc postproc + +posic: $(DEPS) sic: $(DEPS) diff --git a/posic.c b/posic.c index cd1a2e2..eb2db91 100644 --- a/posic.c +++ b/posic.c @@ -5,165 +5,37 @@ * */ -#include - -#include "moldyn.h" -#include "math/math.h" -#include "init/init.h" -#include "visual/visual.h" +/* main include file */ #include "posic.h" +/* functions */ + + + +/* main code */ + +int parse_config_file() { + + return 0; +} + int main(int argc,char **argv) { t_moldyn md; - t_lj_params lj; - t_ho_params ho; - t_tersoff_mult_params tp; - - int a,b,c; - double e; - double help; - t_3dvec p; - - /* - * moldyn init - * - * - parsing argv - * - log init - * - random init - * - */ - a=moldyn_init(&md,argc,argv); - if(a<0) return a; - - /* - * the following overrides possibly set interaction methods by argv !! - */ - - /* params */ - lj.sigma6=LJ_SIGMA_SI*LJ_SIGMA_SI; - help=lj.sigma6*lj.sigma6; - lj.sigma6*=help; - lj.sigma12=lj.sigma6*lj.sigma6; - lj.epsilon4=4.0*LJ_EPSILON_SI; - ho.equilibrium_distance=0.25*sqrt(3.0)*LC_SI; - ho.spring_constant=1; - /* assignement */ - md.potential_force_function=lennard_jones; - //md.potential_force_function=harmonic_oscillator; - md.pot_params=&lj; - //md.pot_params=&ho; - /* cutoff radius */ - md.cutoff=R_CUTOFF*LC_SI; - - /* - * testing random numbers - */ - -#ifdef DEBUG_RANDOM_NUMBER - for(a=0;a<1000000;a++) - printf("%f %f\n",rand_get_gauss(&(md.random)), - rand_get_gauss(&(md.random))); - return 0; -#endif - - /* - * geometry & particles - */ - - /* simulation cell volume in lattice constants */ - a=LEN_X; - b=LEN_Y; - c=LEN_Z; - md.dim.x=a*LC_SI; - md.dim.y=b*LC_SI; - md.dim.z=c*LC_SI; - - /* (un)set to (not) get visualized 'bounding atoms' */ - md.vis.dim.x=a*LC_SI; - md.vis.dim.y=b*LC_SI; - md.vis.dim.z=c*LC_SI; - - /* - * particles - */ - - /* lattice init */ - -#ifndef SIMPLE_TESTING - md.count=create_lattice(DIAMOND,SI,M_SI,LC_SI,a,b,c,&(md.atom)); - printf("created silicon lattice (#atoms = %d)\n",md.count); -#else - md.count=2; - md.atom=malloc(md.count*sizeof(t_atom)); - md.atom[0].r.x=0.23*sqrt(3.0)*LC_SI/2.0; - md.atom[0].r.y=0; - md.atom[0].r.z=0; - md.atom[0].element=SI; - md.atom[0].mass=M_SI; - md.atom[1].r.x=-md.atom[0].r.x; - md.atom[1].r.y=0; - md.atom[1].r.z=0; - md.atom[1].element=SI; - md.atom[1].mass=M_SI; - - //md.atom[2].r.x=0.5*(a-1)*LC_SI; - //md.atom[2].r.y=0.5*(b-1)*LC_SI; - //md.atom[2].r.z=0; - //md.atom[2].element=C; - //md.atom[2].mass=M_C; - - //md.atom[3].r.x=0.5*(a-1)*LC_SI; - //md.atom[3].r.y=0; - //md.atom[3].r.z=0; - //md.atom[3].element=SI; - //md.atom[3].mass=M_SI; -#endif - - /* initial thermal fluctuations of particles */ - -#ifndef SIMPLE_TESTING - printf("setting thermal fluctuations (T=%f K)\n",md.t); - thermal_init(&md); -#else - for(a=0;a + * author: Frank Zirkelbach * */ +#ifndef POSIC_H +#define POSIC_H + +/* includes */ + #define _GNU_SOURCE + #include #include #include @@ -14,20 +20,19 @@ #include #include -#ifndef POSIC_H -#define POSIC_H - -#define RUNS 10000000 -//#define TAU 0.000000000000001 -#define TAU 0.000000000001 -#define WRITE_FILE 100000 +#include -#define TEMPERATURE 273.0 +#include "math/math.h" +#include "list/list.h" +#include "visual/visual.h" +#include "random/random.h" -#define LEN_X 10 -#define LEN_Y 10 -#define LEN_Z 10 +#include "potentials/harmonic_oscillator.h" +#include "potentials/lennard_jones.h" +#include "potentials/albe.h" +#include "potentials/tersoff_orig.h" // obsolete & wrong! ;) +#include "potentials/tersoff.h" -#define R_CUTOFF (0.25*LEN_Z) +/* defines */ #endif