more testing

[physik/posic.git] / posic.c

diff --git a/posic.c b/posic.c
index 7c1c418..f026abe 100644 (file)
--- 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;
 }