added sic example code

diff --git a/sic.c b/sic.c
new file mode 100644 (file)
index 0000000..47ba596
--- /dev/null
+++ b/sic.c
@@ -0,0 +1,102 @@
+/*
+ * sic.c - investigation of the sic precipitation process of silicon carbide
+ *
+ * author: Frank Zirkelbach <frank.zirkelbach@physik.uni-augsburg.de>
+ *
+ */
+
+#include <math.h>
+ 
+#include "moldyn.h"
+#include "math/math.h"
+#include "init/init.h"
+#include "visual/visual.h"
+
+#include "posic.h"
+
+#define TRUE 1
+#define FALSE 0
+
+int main(int argc,char **argv) {
+
+       /* main moldyn structure */
+       t_moldyn md;
+
+       /* potential parameters */
+       t_lj_params lj;
+       t_ho_params ho;
+       t_tersoff_mult_params tp;
+
+       /* misc variables, mainly to initialize stuff */
+       t_3dvec r,v;
+
+       /* initialize moldyn */
+       moldyn_init(&md,argc,argv);
+
+       /* choose integration algorithm */
+       set_int_alg(&md,MOLDYN_INTEGRATE_VERLET);
+
+       /* choose potential */
+       //set_potential(&md,MOLDYN_1BP,tersoff_mult_1bp,&tp);
+       //set_potential(&md,MOLDYN_2BP,tersoff_mult_2bp,&tp);
+       //set_potential(&md,MOLDYN_3BP,tersoff_mult_3bp,&tp);
+       set_potential(&md,MOLDYN_2BP,lennard_jones,&lj);
+
+       /*
+        * potential parameters
+        */
+
+       /* lennard jones */
+       lj.sigma6=LJ_SIGMA_SI*LJ_SIGMA_SI*LJ_SIGMA;
+       lj.sigma6*=lj.sigma6;
+       lj.sigma12=lj.sigma6*lj.sigma6;
+       lj.epsilon4=4.0*LJ_EPSILON_SI;
+
+       /* harmonic oscillator */
+       ho.equilibrium_distance=0.25*sqrt(3.0)*LC_SI;
+       ho.spring_constant=1;
+
+       /* cutoff radius */
+       set_cutoff(&md,LC_SI);
+
+       /* set (initial) dimensions of simulation volume */
+       set_dim(&md,10*LC_SI,10*LC_SI,10*LC_SI,TRUE);
+
+       /* set periodic boundary conditions in all directions */
+       set_pbc(&md,TRUE,TRUE,TRUE);
+
+       /* create the lattice / place atoms */
+       memset(&v,0,sizeof(t_3dvec));
+       r.y=0;
+       r.z=0;
+       r.x=0.23*sqrt(3.0)*LC_SI/2.0;
+       add_atom(&md,SI,M_SI,0,ATOM_ATTR_2BP,&r,&v);
+       r.x=-r.x;
+       add_atom(&md,SI,M_SI,0,ATOM_ATTR_2BP,&r,&v);
+
+       /* set temperature */
+       set_temperature(&md,0.0);
+       
+       /* initial thermal fluctuations of particles */
+       thermal_init(&md);
+
+       /* create the simulation schedule */
+       moldyn_add_schedule(&md,10000,1.0e-15);
+
+       /*
+        * let's do the actual md algorithm now
+        *
+        * integration of newtons equations
+        */
+
+       moldyn_integrate(&md);
+
+       /* close */
+
+       link_cell_shutdown(&md);
+
+       moldyn_shutdown(&md);
+       
+       return 0;
+}
+