X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=blobdiff_plain;f=sic.c;h=7c40a7e6c8f603f8ff375b08b40c30e8f37ce9ea;hb=180ff86ae35ca0ea6ee857e92e56120e65315d17;hp=9cb2c554f42c0d81e98e202ab12223d65c19b976;hpb=56fe12b9eabe0cfa493e2f1b1d0d7d219ae8705b;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index 9cb2c55..7c40a7e 100644
--- a/sic.c
+++ b/sic.c
@@ -14,9 +14,6 @@
 
 #include "posic.h"
 
-#define TRUE 1
-#define FALSE 0
-
 int main(int argc,char **argv) {
 
 	/* main moldyn structure */
@@ -64,11 +61,11 @@ int main(int argc,char **argv) {
 
 	/* cutoff radius */
 	printf("[sic] setting cutoff radius\n");
-	set_cutoff(&md,LC_SI);
+	set_cutoff(&md,1*LC_SI);
 
 	/* set (initial) dimensions of simulation volume */
 	printf("[sic] setting dimensions\n");
-	set_dim(&md,10*LC_SI,10*LC_SI,10*LC_SI,TRUE);
+	set_dim(&md,4*LC_SI,4*LC_SI,4*LC_SI,TRUE);
 
 	/* set periodic boundary conditions in all directions */
 	printf("[sic] setting periodic boundary conditions\n");
@@ -76,37 +73,34 @@ int main(int argc,char **argv) {
 
 	/* create the lattice / place atoms */
 	printf("[sic] creating atoms\n");
-	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);
-	printf("[sic] check: there are %d atoms\n",md.count);
-	printf("[sic] check: atoms x pos: %.15f %.15f\n",md.atom[0].r.x,md.atom[1].r.x);
-	printf("[sic] check: atoms x vel: %.15f %.15f\n",md.atom[0].v.x,md.atom[1].v.x);
-	printf("[sic] check: atoms mass: %.35f %.35f\n",md.atom[0].mass,md.atom[1].mass);
+	//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);
+	create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,ATOM_ATTR_2BP,0,4,4,4);
+
+	/* setting a nearest neighbour distance for the moldyn checks */
+	set_nn_dist(&md,sqrt(3.0)*LC_SI/4.0); /* diamond ! */
 
 	/* set temperature */
 	printf("[sic] setting temperature\n");
-	set_temperature(&md,0.0);
+	set_temperature(&md,273.0);
 	
 	/* initial thermal fluctuations of particles */
 	printf("[sic] thermal init\n");
 	thermal_init(&md);
-	printf("[sic] check: there are %d atoms\n",md.count);
-	printf("[sic] check: atoms x pos: %.15f %.15f\n",md.atom[0].r.x,md.atom[1].r.x);
-	printf("[sic] check: atoms x vel: %.15f %.15f\n",md.atom[0].v.x,md.atom[1].v.x);
 
 	/* create the simulation schedule */
 	printf("[sic] adding schedule\n");
-	moldyn_add_schedule(&md,10000,1.0e-12);
+	moldyn_add_schedule(&md,10000,1.0e-15);
 
 	/* activate logging */
 	printf("[sic] activate logging\n");
-	moldyn_set_log(&md,LOG_TOTAL_ENERGY,"saves/test-energy",1);
-	moldyn_set_log(&md,VISUAL_STEP,"saves/test-visual",1);
+	moldyn_set_log(&md,LOG_TOTAL_ENERGY,"saves/test-energy",100);
+	moldyn_set_log(&md,VISUAL_STEP,"saves/test-visual",100);
 
 	/*
 	 * let's do the actual md algorithm now