X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=posic.c;h=2b18c79155caf6e2282eaf5bdb6101b6ffdb65d5;hb=177cf8b5cb5a3c59e2330327b628937540f123ac;hp=236e208bcce0bea5516bbe1a70d5efe1decda416;hpb=c1a1e7ec0bdad968f7dbf80329740ec8843e3477;p=physik%2Fposic.git

diff --git a/posic.c b/posic.c
index 236e208..2b18c79 100644
--- a/posic.c
+++ b/posic.c
@@ -17,9 +17,6 @@
 int main(int argc,char **argv) {
 
 	t_moldyn md;
-	t_atom *si;
-	t_visual vis;
-	t_random random;
 
 	int a,b,c;
 	double e;
@@ -29,90 +26,115 @@ int main(int argc,char **argv) {
 	t_lj_params lj;
 	t_ho_params ho;
 
-	/* parse arguments */
-	a=moldyn_parse_argv(&md,argc,argv);
-	if(a<0) return -1;
-
-	/* init */
-	moldyn_log_init(&md,&vis);
-	rand_init(&random,NULL,1);
-	random.status|=RAND_STAT_VERBOSE;
-
-	/* testing random numbers */
-	//for(a=0;a<1000000;a++)
-	//	printf("%f %f\n",rand_get_gauss(&random),
-	//	                 rand_get_gauss(&random));
-
-	a=LEN_X;
-	b=LEN_Y;
-	c=LEN_Z;
+	/*
+	 *  moldyn init
+	 *
+	 * - parsing argv
+	 * - log init
+	 * - random init
+	 *
+	 */
+	moldyn_init(&md,argc,argv);
 
-	/* set for 'bounding atoms' */
-	vis.dim.x=a*LC_SI;
-	vis.dim.y=b*LC_SI;
-	vis.dim.z=c*LC_SI;
+	/*
+	 * the following overrides possibly set interaction methods by argv !!
+	 */
 
-	/* init lattice
-	printf("placing silicon atoms ... ");
-	md.count=create_lattice(DIAMOND,SI,M_SI,LC_SI,a,b,c,&si);
-	printf("(%d) ok!\n",md.count);
-	testing purpose */
-	md.count=2;
-	si=malloc(2*sizeof(t_atom));
-	si[0].r.x=0.13*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.atom=si;
+	/* 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=1.0;
+	/* assignement */
 	md.potential_force_function=lennard_jones;
 	//md.potential_force_function=harmonic_oscillator;
-	md.cutoff=R_CUTOFF*LC_SI;
 	md.pot_params=&lj;
 	//md.pot_params=&ho;
-	md.status=0;
-	md.visual=&vis;
-	/* dimensions of the simulation cell */
+	/* 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;
+	moldyn->atom=malloc(2*sizeof(t_atom));
+	moldyn->atom[0].r.x=0.13*sqrt(3.0)*LC_SI/2.0;
+	moldyn->atom[0].r.y=0;
+	moldyn->atom[0].r.z=0;
+	moldyn->atom[0].element=SI;
+	moldyn->atom[0].mass=M_SI;
+	moldyn->atom[1].r.x=-si[0].r.x;
+	moldyn->atom[1].r.y=0;
+	moldyn->atom[1].r.z=0;
+	moldyn->atom[1].element=SI;
+	moldyn->atom[1].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);
+	thermal_init(&md);
+#else
 	for(a=0;a<md.count;a++) v3_zero(&(si[0].v));
+#endif
 
 	/* check kinetic energy */
-
-	e=get_e_kin(si,md.count);
+	e=get_e_kin(md.atom,md.count);
 	printf("kinetic energy: %.40f [J]\n",e);
 	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,md.count);
+	p=get_total_p(md.atom,md.count);
 	printf("total momentum: %.30f [Ns]\n",v3_norm(&p));
 
-	/* potential paramters */
-	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=1.0;
-
+	/* check time step */
 	printf("estimated accurate time step: %.30f [s]\n",
 	       estimate_time_step(&md,3.0,md.t));
 
+	/* initialize linked list / cell method */
+	printf("initializing linked cells\n");
+	link_cell_init(&md);
+
 	/*
 	 * let's do the actual md algorithm now
 	 *
@@ -128,8 +150,6 @@ int main(int argc,char **argv) {
 
 	link_cell_shutdown(&md);
 
-	rand_close(&random);
-
 	moldyn_shutdown(&md);
 	
 	return 0;