X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=posic.c;h=cd1a2e2bc1b616b75964546643a8bad9b604a873;hb=refs%2Fheads%2Forigin;hp=f026abe08e9dca2acd1a9045f71fe1df8c22788b;hpb=512390ceb93a2dd630943165b35bba683e0ffcfc;p=physik%2Fposic.git

diff --git a/posic.c b/posic.c
index f026abe..cd1a2e2 100644
--- a/posic.c
+++ b/posic.c
@@ -17,118 +17,136 @@
 int main(int argc,char **argv) {
 
 	t_moldyn md;
-	t_atom *si;
-	t_visual vis;
-	t_random random;
+
+	t_lj_params lj;
+	t_ho_params ho;
+	t_tersoff_mult_params tp;
 
 	int a,b,c;
-	double e,u;
+	double e;
 	double help;
 	t_3dvec p;
-	int count;
 
-	t_lj_params lj;
-	t_ho_params ho;
+	/*
+	 *  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 !!
+	 */
 
-	/* parse arguments */
-	a=moldyn_parse_argv(&md,argc,argv);
-	if(a<0) return -1;
+	/* 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
+	 */
 
-	/* init */
-	moldyn_log_init(&md,&vis);
-	rand_init(&random,NULL,1);
-	random.status|=RAND_STAT_VERBOSE;
+#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
 
-	/* testing random numbers */
-	//for(a=0;a<1000000;a++)
-	//	printf("%f %f\n",rand_get_gauss(&random),
-	//	                 rand_get_gauss(&random));
+	/*
+	 * 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;
 
-	/* set for 'bounding atoms' */
-	vis.dim.x=a*LC_SI;
-	vis.dim.y=b*LC_SI;
-	vis.dim.z=c*LC_SI;
-
-	/* init lattice
-	printf("placing silicon atoms ... ");
-	count=create_lattice(DIAMOND,SI,M_SI,LC_SI,a,b,c,&si);
-	printf("(%d) ok!\n",count); */
-	/* testing purpose */
-	count=2;
-	si=malloc(2*sizeof(t_atom));
-	si[0].r.x=0.35*sqrt(3.0)*LC_SI/2.0;
-	si[0].r.y=0;
-	si[0].r.z=0;
-	si[0].element=SI;
-	si[0].mass=M_SI;
-	si[1].r.x=-si[0].r.x;
-	si[1].r.y=0;
-	si[1].r.z=0;
-	si[1].element=SI;
-	si[1].mass=M_SI;
-	/* */
-
-	/* moldyn init (now si is a valid address) */
-	md.count=count;
-	md.atom=si;
-	md.potential=potential_lennard_jones;
-	md.force=force_lennard_jones;
-	//md.potential=potential_harmonic_oscillator;
-	//md.force=force_harmonic_oscillator;
-	md.cutoff=R_CUTOFF;
-	md.cutoff_square=(R_CUTOFF*R_CUTOFF);
-	md.pot_params=&lj;
-	//md.pot_params=&ho;
-	md.integrate=velocity_verlet;
-	//md.time_steps=RUNS;
-	//md.tau=TAU;
-	md.status=0;
-	md.visual=&vis;
+	/* (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,&random,count);
-	for(a=0;a<count;a++) v3_zero(&(si[0].v));
-	//v3_zero(&(si[0].v));
-	//v3_zero(&(si[1].v));
+	thermal_init(&md);
+#else
+	for(a=0;a<md.count;a++) v3_zero(&(md.atom[0].v));
+	md.atom[2].v.x=-320;
+	md.atom[2].v.y=-320;
+#endif
 
 	/* check kinetic energy */
-
-	e=get_e_kin(si,count);
+	e=get_e_kin(md.atom,md.count);
 	printf("kinetic energy: %.40f [J]\n",e);
-	printf("3/2 N k T = %.40f [J]\n",1.5*count*K_BOLTZMANN*md.t);
+	printf("3/2 N k T = %.40f [J] (T=%f [K])\n",
+	       1.5*md.count*K_BOLTZMANN*md.t,md.t);
 
 	/* check total momentum */
-	p=get_total_p(si,count);
+	p=get_total_p(md.atom,md.count);
 	printf("total momentum: %.30f [Ns]\n",v3_norm(&p));
 
-	/* check potential energy */
-	lj.sigma6=LJ_SIGMA_SI*LJ_SIGMA_SI;
-	help=lj.sigma6*lj.sigma6;
-	lj.sigma6*=help;
-	lj.sigma12=lj.sigma6*lj.sigma6;
-	lj.epsilon=LJ_EPSILON_SI;
-
-	ho.equilibrium_distance=0.25*sqrt(3.0)*LC_SI;
-	ho.spring_constant=LJ_EPSILON_SI;
-
-	u=get_e_pot(&md);
-
-	printf("potential energy: %.40f [J]\n",u);
-	printf("total energy (1): %.40f [J]\n",e+u);
-	printf("total energy (2): %.40f [J]\n",get_total_energy(&md));
-
-	md.dim.x=a*LC_SI;
-	md.dim.y=b*LC_SI;
-	md.dim.z=c*LC_SI;
-
+	/* check time step */
 	printf("estimated accurate time step: %.30f [s]\n",
 	       estimate_time_step(&md,3.0,md.t));
 
-
 	/*
 	 * let's do the actual md algorithm now
 	 *
@@ -142,7 +160,7 @@ int main(int argc,char **argv) {
 
 	/* close */
 
-	rand_close(&random);
+	link_cell_shutdown(&md);
 
 	moldyn_shutdown(&md);