basic integration method and functions added

[physik/posic.git] / posic.c

diff --git a/posic.c b/posic.c
index d7a659a..04d9b7f 100644 (file)
--- a/posic.c
+++ b/posic.c
@@ -14,6 +14,8 @@
 
 int main(int argc,char **argv) {
 
+       t_moldyn md;
+
        t_atom *si;
 
        t_visual vis;
@@ -21,9 +23,13 @@ int main(int argc,char **argv) {
        t_random random;
 
        int a,b,c;
-       double t,e;
+       double t,e,u;
+       double help;
+       t_3dvec p;
        int count;
 
+       t_lj_params lj;
+
        char fb[32]="saves/fcc_test";
 
        /* init */
@@ -31,6 +37,11 @@ int main(int argc,char **argv) {
        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));
+
        visual_init(&vis,fb);
 
        a=LEN_X;
@@ -39,23 +50,67 @@ int main(int argc,char **argv) {
 
        t=TEMPERATURE;
 
-       printf("placing silicon atoms\n");
+       printf("placing silicon atoms ... ");
        count=create_lattice(DIAMOND,Si,M_SI,LC_SI,a,b,c,&si);
+       printf("(%d) ok!\n",count);
 
        printf("setting thermal fluctuations\n");
        thermal_init(si,&random,count,t);
 
 
-       /* visualize */
-
-       visual_atoms(&vis,0.0,si,count);
-
        /* check kinetic energy */
 
        e=get_e_kin(si,count);
        printf("kinetic energy: %f\n",e);
        printf("3/2 N k T = %f\n",1.5*count*K_BOLTZMANN*t);
 
+       /* check total momentum */
+       p=get_total_p(si,count);
+       printf("total momentum: %f\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_square=((LC_SI/4.0)*(LC_SI/4.0));
+       md.pot_params=&lj;
+       md.integrate=velocity_verlet;
+       md.time_steps=RUNS;
+       md.tau=TAU;
+       md.status=0;
+       md.visual=&vis;
+
+       lj.sigma6=3.0/16.0*LC_SI*LC_SI;
+       help=lj.sigma6*lj.sigma6;
+       lj.sigma6*=help;
+       lj.sigma12=lj.sigma6*lj.sigma6;
+       lj.epsilon=1;
+
+       u=get_e_pot(&md);
+
+       printf("potential energy: %f\n",u);
+       printf("total energy (1): %f\n",e+u);
+       printf("total energy (2): %f\n",get_total_energy(&md));
+
+       md.dim.x=a*LC_SI;
+       md.dim.y=b*LC_SI;
+       md.dim.z=c*LC_SI;
+
+       /*
+        * let's do the actual md algorithm now
+        *
+        * integration of newtons equations
+        */
+
+       /* visualize */
+       //visual_atoms(&vis,0.0,si,count);
+       
+
+       moldyn_integrate(&md);
+
+       printf("total energy (after integration): %f\n",get_total_energy(&md));
+
        /* close */
 
        visual_tini(&vis);