X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=c4355b3305a8995a79aa1cc3f90244510cb0364f;hb=150c5f804a5088a01ef2bb1e934b5e65d10ac23e;hp=bc10e314fe3b11121fe3b6b1b86a475cb13af6fe;hpb=72df64eacc634e315f2205fc7bd2406223f92bf3;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index bc10e31..c4355b3 100644
--- a/sic.c
+++ b/sic.c
@@ -8,13 +8,17 @@
 #include <math.h>
  
 #include "moldyn.h"
-#include "math/math.h"
-#include "init/init.h"
-#include "visual/visual.h"
 
 #include "posic.h"
 
 int main(int argc,char **argv) {
+
+	/* check argv */
+	if(argc!=3) {
+		printf("[sic] usage: %s <logdir> <temperatur>\n",argv[0]);
+		return -1;
+	}
+
 	/* main moldyn structure */
 	t_moldyn md;
 
@@ -108,50 +112,62 @@ int main(int argc,char **argv) {
 
 	/* create the lattice / place atoms */
 	printf("[sic] creating atoms\n");
-	create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
-	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
-	               0,5,5,5);
+	//create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
+	//               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+	//               0,5,5,5);
+	//moldyn_bc_check(&md);
 
 	/* testing configuration */
-	//r.x=2.45/2;	v.x=0;
-	//r.y=0;		v.y=0;
-	//r.z=0;		v.z=0;
-	//add_atom(&md,SI,M_SI,0,
-	//           ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
-	//           &r,&v);
-	//r.x=-2.45/2;	v.x=0;
-	//r.y=0;		v.y=0;
-	//r.z=0;		v.z=0;
-	//add_atom(&md,SI,M_SI,0,
-	//           ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
-	//           &r,&v);
+	r.x=2.8/2;	v.x=0;
+	r.y=0;		v.y=0;
+	r.z=0;		v.z=0;
+	add_atom(&md,SI,M_SI,0,
+	           ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP,//|ATOM_ATTR_HB,
+	//           ATOM_ATTR_2BP,
+	           &r,&v);
+	r.x=-2.8/2;	v.x=0;
+	r.y=0;		v.y=0;
+	r.z=0;		v.z=0;
+	add_atom(&md,SI,M_SI,0,
+	           ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP,//|ATOM_ATTR_HB,
+	//           ATOM_ATTR_2BP,
+	           &r,&v);
 
 	/* setting a nearest neighbour distance for the moldyn checks */
 	set_nn_dist(&md,0.25*sqrt(3.0)*LC_SI); /* diamond ! */
 
 	/* set temperature */
-	printf("[sic] setting temperature\n");
+	printf("[sic] setting temperature -> %f\n",273+atof(argv[2]));
+	//set_temperature(&md,273.0+1410.0);
 	//set_temperature(&md,273.0+450.0);
-	set_temperature(&md,1.0);
 	//set_temperature(&md,273.0);
+	//set_temperature(&md,1.0);
+	//set_temperature(&md,0.0);
+	set_temperature(&md,atof(argv[2])+273.0);
+
+	/* set pressure */
+	printf("[sic] setting pressure\n");
+	set_pressure(&md,ATM);
 
 	/* set p/t scaling */
 	printf("[sic] set p/t scaling\n");
-	set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100.0);
+	//set_pt_scale(&md,P_SCALE_BERENDSEN,100.0,
+	//                 T_SCALE_BERENDSEN,100.0);
+	//set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100.0);
 	
 	/* initial thermal fluctuations of particles (in equilibrium) */
 	printf("[sic] thermal init\n");
-	thermal_init(&md,TRUE);
+	//thermal_init(&md,TRUE);
 
 	/* create the simulation schedule */
 	printf("[sic] adding schedule\n");
-	moldyn_add_schedule(&md,1000,1.0);
+	moldyn_add_schedule(&md,10000,.1);
 
 	/* activate logging */
 	printf("[sic] activate logging\n");
-	moldyn_set_log_dir(&md,"saves/test");
-	moldyn_set_log(&md,LOG_TOTAL_ENERGY,10);
-	moldyn_set_log(&md,VISUAL_STEP,10);
+	moldyn_set_log_dir(&md,argv[1]);
+	moldyn_set_log(&md,LOG_TOTAL_ENERGY,1);
+	moldyn_set_log(&md,VISUAL_STEP,20);
 
 	/*
 	 * let's do the actual md algorithm now