X-Git-Url: https://hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=blobdiff_plain;f=posic.c;h=6b92a5e51b0428de417e34392189a6aa246abffb;hp=2b18c79155caf6e2282eaf5bdb6101b6ffdb65d5;hb=HEAD;hpb=177cf8b5cb5a3c59e2330327b628937540f123ac

diff --git a/posic.c b/posic.c
index 2b18c79..6b92a5e 100644
--- a/posic.c
+++ b/posic.c
@@ -5,153 +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"
 
+/* functions */
+
+
+
+/* main code */
+
+int parse_config_file() {
+
+	return 0;
+}
+
 int main(int argc,char **argv) {
 
 	t_moldyn md;
 
-	int a,b,c;
-	double e;
-	double help;
-	t_3dvec p;
-
-	t_lj_params lj;
-	t_ho_params ho;
-
-	/*
-	 *  moldyn init
-	 *
-	 * - parsing argv
-	 * - log init
-	 * - random init
-	 *
-	 */
-	moldyn_init(&md,argc,argv);
-
-	/*
-	 * 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=1.0;
-	/* 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;
-	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);
-#else
-	for(a=0;a<md.count;a++) v3_zero(&(si[0].v));
-#endif
-
-	/* check kinetic energy */
-	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(md.atom,md.count);
-	printf("total momentum: %.30f [Ns]\n",v3_norm(&p));
-
-	/* 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
-	 *
-	 * integration of newtons equations
-	 */
-
-	moldyn_integrate(&md);
-
-	printf("total energy (after integration): %.40f [J]\n",
-	       get_total_energy(&md));
-
-	/* close */
-
-	link_cell_shutdown(&md);
-
-	moldyn_shutdown(&md);
-	
+	t_lj_params *lj;
+	t_ho_params *ho;
+	t_tersoff_mult_params *tp;
+	t_albe_mult_params *ap;
+
+	lj=NULL;
+	ho=NULL;
+	tp=NULL;
+	ap=NULL;
+
+	memset(&md,0,sizeof(t_moldyn));
+
+
 	return 0;
 }