+ /* (un)set to (not) get visualized 'bounding atoms' */
+ md.vis.dim.x=a*LC_SI;
+ md.vis.dim.y=b*LC_SI;
+ md.vis.dim.z=c*LC_SI;
+
+ /*
+ * particles
+ */
+
+ /* lattice init */
+
+#ifndef SIMPLE_TESTING
+ md.count=create_lattice(DIAMOND,SI,M_SI,LC_SI,a,b,c,&(md.atom));
+ printf("created silicon lattice (#atoms = %d)\n",md.count);
+#else
+ md.count=2;
+ md.atom=malloc(md.count*sizeof(t_atom));
+ md.atom[0].r.x=0.23*sqrt(3.0)*LC_SI/2.0;
+ md.atom[0].r.y=0;
+ md.atom[0].r.z=0;
+ md.atom[0].element=SI;
+ md.atom[0].mass=M_SI;
+ md.atom[1].r.x=-md.atom[0].r.x;
+ md.atom[1].r.y=0;
+ md.atom[1].r.z=0;
+ md.atom[1].element=SI;
+ md.atom[1].mass=M_SI;
+
+ //md.atom[2].r.x=0.5*(a-1)*LC_SI;
+ //md.atom[2].r.y=0.5*(b-1)*LC_SI;
+ //md.atom[2].r.z=0;
+ //md.atom[2].element=C;
+ //md.atom[2].mass=M_C;
+
+ //md.atom[3].r.x=0.5*(a-1)*LC_SI;
+ //md.atom[3].r.y=0;
+ //md.atom[3].r.z=0;
+ //md.atom[3].element=SI;
+ //md.atom[3].mass=M_SI;
+#endif
+
+ /* initial thermal fluctuations of particles */
+
+#ifndef SIMPLE_TESTING