From: hackbard <hackbard>
Date: Tue, 28 Nov 2006 10:36:04 +0000 (+0000)
Subject: added sic example code
X-Git-Url: https://hackdaworld.org/gitweb/?a=commitdiff_plain;h=739b15653fb12151e0fafd3998c5d13a423aa754;p=physik%2Fposic.git

added sic example code
---

diff --git a/sic.c b/sic.c
new file mode 100644
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;
+}
+