Merge branch 'leadoff'

[physik/posic.git] / posic.c

diff --git a/posic.c b/posic.c
index 7c1c418..6b92a5e 100644 (file)
--- 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;
 }