X-Git-Url: https://hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=blobdiff_plain;f=posic.c;h=f026abe08e9dca2acd1a9045f71fe1df8c22788b;hp=7c1c41848aff58df3068542f0e6b7b9541bce733;hb=512390ceb93a2dd630943165b35bba683e0ffcfc;hpb=792f14f95b47989f7f12df0ea70b54619be016ee

diff --git a/posic.c b/posic.c
index 7c1c418..f026abe 100644
--- a/posic.c
+++ b/posic.c
@@ -17,25 +17,25 @@
 int main(int argc,char **argv) {
 
 	t_moldyn md;
-
 	t_atom *si;
-
 	t_visual vis;
-
 	t_random random;
 
 	int a,b,c;
-	double t,e,u;
+	double e,u;
 	double help;
 	t_3dvec p;
 	int count;
 
 	t_lj_params lj;
+	t_ho_params ho;
 
-	char fb[32]="saves/lj_test";
+	/* 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;
 
@@ -44,40 +44,54 @@ int main(int argc,char **argv) {
 	//	printf("%f %f\n",rand_get_gauss(&random),
 	//	                 rand_get_gauss(&random));
 
-	visual_init(&vis,fb);
-
 	a=LEN_X;
 	b=LEN_Y;
 	c=LEN_Z;
 
 	/* set for 'bounding atoms' */
-	//vis.dim.x=a*LC_SI;
-	//vis.dim.y=b*LC_SI;
-	//vis.dim.z=c*LC_SI;
-
-	t=TEMPERATURE;
+	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
+	printf("(%d) ok!\n",count); */
+	/* testing purpose */
 	count=2;
 	si=malloc(2*sizeof(t_atom));
-	si[0].r.x=0.16e-9;
+	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=-0.16e-9;
+	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;
 
-	printf("setting thermal fluctuations\n");
-	thermal_init(si,&random,count,t);
+	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));
 
@@ -85,33 +99,22 @@ int main(int argc,char **argv) {
 
 	e=get_e_kin(si,count);
 	printf("kinetic energy: %.40f [J]\n",e);
-	printf("3/2 N k T = %.40f [J]\n",1.5*count*K_BOLTZMANN*t);
+	printf("3/2 N k T = %.40f [J]\n",1.5*count*K_BOLTZMANN*md.t);
 
 	/* check total momentum */
 	p=get_total_p(si,count);
 	printf("total momentum: %.30f [Ns]\n",v3_norm(&p));
 
 	/* check potential energy */
-	md.count=count;
-	md.atom=si;
-	md.potential=potential_lennard_jones;
-	md.force=force_lennard_jones;
-	md.cutoff=R_CUTOFF;
-	md.cutoff_square=(R_CUTOFF*R_CUTOFF);
-	md.pot_params=&lj;
-	md.integrate=velocity_verlet;
-	md.time_steps=RUNS;
-	md.tau=TAU;
-	md.status=0;
-	md.visual=&vis;
-	md.write=WRITE_FILE;
-
 	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);
@@ -123,7 +126,7 @@ int main(int argc,char **argv) {
 	md.dim.z=c*LC_SI;
 
 	printf("estimated accurate time step: %.30f [s]\n",
-	       estimate_time_step(&md,3.0,t));
+	       estimate_time_step(&md,3.0,md.t));
 
 
 	/*
@@ -139,9 +142,9 @@ int main(int argc,char **argv) {
 
 	/* close */
 
-	visual_tini(&vis);
-
 	rand_close(&random);
+
+	moldyn_shutdown(&md);
 	
 	return 0;
 }