X-Git-Url: https://hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=blobdiff_plain;f=posic.c;h=6b92a5e51b0428de417e34392189a6aa246abffb;hp=7c1c41848aff58df3068542f0e6b7b9541bce733;hb=153ffa76a126130faca5be28aefad32f4c8b623d;hpb=792f14f95b47989f7f12df0ea70b54619be016ee

diff --git a/posic.c b/posic.c
index 7c1c418..6b92a5e 100644
--- a/posic.c
+++ b/posic.c
@@ -5,144 +5,38 @@
  *
  */
 
-#include <math.h>
- 
-#include "moldyn.h"
-#include "math/math.h"
-#include "init/init.h"
-#include "visual/visual.h"
+/* main include file */
 
 #include "posic.h"
 
-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 help;
-	t_3dvec p;
-	int count;
-
-	t_lj_params lj;
-
-	char fb[32]="saves/lj_test";
-
-	/* init */
-
-	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));
+/* functions */
 
-	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;
+/* main code */
 
-	t=TEMPERATURE;
+int parse_config_file() {
 
-	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=0.16e-9;
-	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.y=0;
-	si[1].r.z=0;
-	si[1].element=SI;
-	si[1].mass=M_SI;
-	*/
-
-	printf("setting thermal fluctuations\n");
-	thermal_init(si,&random,count,t);
-	//v3_zero(&(si[0].v));
-	//v3_zero(&(si[1].v));
-
-	/* check kinetic energy */
-
-	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);
+	return 0;
+}
 
-	/* check total momentum */
-	p=get_total_p(si,count);
-	printf("total momentum: %.30f [Ns]\n",v3_norm(&p));
+int main(int argc,char **argv) {
 
-	/* 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;
+	t_moldyn md;
 
-	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;
+	t_lj_params *lj;
+	t_ho_params *ho;
+	t_tersoff_mult_params *tp;
+	t_albe_mult_params *ap;
 
-	u=get_e_pot(&md);
+	lj=NULL;
+	ho=NULL;
+	tp=NULL;
+	ap=NULL;
 
-	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));
+	memset(&md,0,sizeof(t_moldyn));
 
-	md.dim.x=a*LC_SI;
-	md.dim.y=b*LC_SI;
-	md.dim.z=c*LC_SI;
 
-	printf("estimated accurate time step: %.30f [s]\n",
-	       estimate_time_step(&md,3.0,t));
-
-
-	/*
-	 * let's do the actual md algorithm now
-	 *
-	 * integration of newtons equations
-	 */
-
-	moldyn_integrate(&md);
-
-	printf("total energy (after integration): %.40f [J]\n",
-	       get_total_energy(&md));
-
-	/* close */
-
-	visual_tini(&vis);
-
-	rand_close(&random);
-	
 	return 0;
 }