From: hackbard <hackbard@sage.physik.uni-augsburg.de>
Date: Tue, 12 Feb 2008 16:56:35 +0000 (+0100)
Subject: extended debugging, implemented fixed position attribute
X-Git-Url: https://hackdaworld.org/gitweb/?a=commitdiff_plain;h=f828bb665c033d828c520c68a98abdb6fa63a83a;p=physik%2Fposic.git

extended debugging, implemented fixed position attribute
---

diff --git a/moldyn.c b/moldyn.c
index e2c84a5..80cf572 100644
--- a/moldyn.c
+++ b/moldyn.c
@@ -1738,6 +1738,9 @@ int velocity_verlet(t_moldyn *moldyn) {
 	tau_square=moldyn->tau_square;
 
 	for(i=0;i<count;i++) {
+		/* check whether fixed atom */
+		if(atom[i].attr&ATOM_ATTR_FP)
+			continue;
 		/* new positions */
 		h=0.5/atom[i].mass;
 		v3_scale(&delta,&(atom[i].v),tau);
@@ -1761,6 +1764,9 @@ int velocity_verlet(t_moldyn *moldyn) {
 	potential_force_calc(moldyn);
 
 	for(i=0;i<count;i++) {
+		/* check whether fixed atom */
+		if(atom[i].attr&ATOM_ATTR_FP)
+			continue;
 		/* again velocities [actually v(t+tau)] */
 		v3_scale(&delta,&(atom[i].f),0.5*tau/atom[i].mass);
 		v3_add(&(atom[i].v),&(atom[i].v),&delta);
@@ -2088,9 +2094,9 @@ int potential_force_calc(t_moldyn *moldyn) {
 	//printf("\nATOM 0: %f %f %f\n\n",itom->f.x,itom->f.y,itom->f.z);
 	if(moldyn->time>DSTART&&moldyn->time<DEND) {
 		printf("force:\n");
-		printf("  x: %0.40f\n",moldyn->atom[5832].f.x);
-		printf("  y: %0.40f\n",moldyn->atom[5832].f.y);
-		printf("  z: %0.40f\n",moldyn->atom[5832].f.z);
+		printf("  x: %0.40f\n",moldyn->atom[DATOM].f.x);
+		printf("  y: %0.40f\n",moldyn->atom[DATOM].f.y);
+		printf("  z: %0.40f\n",moldyn->atom[DATOM].f.z);
 	}
 #endif
 
diff --git a/potentials/albe.c b/potentials/albe.c
index fea7ba8..bab0e27 100644
--- a/potentials/albe.c
+++ b/potentials/albe.c
@@ -81,8 +81,6 @@ int albe_mult_3bp_j1(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 		moldyn->run3bp=0;
 		return 0;
 	}
-//if(ai==&(moldyn->atom[5832]))
-//	printf(" %d: %d (%f)\n",ai->tag,aj->tag,moldyn->time);
 
 	/* d_ij */
 	d_ij=sqrt(d_ij2);
@@ -285,16 +283,16 @@ int albe_mult_3bp_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 
 #ifdef DEBUG
 if(moldyn->time>DSTART&&moldyn->time<DEND) {
-	if((ai==&(moldyn->atom[5832]))|(aj==&(moldyn->atom[5832]))) {
+	if((ai==&(moldyn->atom[DATOM]))|(aj==&(moldyn->atom[DATOM]))) {
 		printf("force 3bp (j2): [%d %d sum]\n",ai->tag,aj->tag);
-		printf("adding %f %f %f\n",force.x,force.y,force.z);
+		printf("  adding %f %f %f\n",force.x,force.y,force.z);
 		if(ai==&(moldyn->atom[0]))
-			printf("total i: %f %f %f\n",ai->f.x,ai->f.y,ai->f.z);
+			printf("  total i: %f %f %f\n",ai->f.x,ai->f.y,ai->f.z);
 		if(aj==&(moldyn->atom[0]))
-			printf("total j: %f %f %f\n",aj->f.x,aj->f.y,aj->f.z);
-		printf("energy: %f = %f %f %f %f\n",0.5*f_c*(b*f_a+f_r),
+			printf("  total j: %f %f %f\n",aj->f.x,aj->f.y,aj->f.z);
+		printf("  energy: %f = %f %f %f %f\n",0.5*f_c*(b*f_a+f_r),
 		                                    f_c,b,f_a,f_r);
-		printf("        %f %f %f\n",exchange->zeta_ij,.0,.0);
+		printf("          %f %f %f\n",exchange->zeta_ij,.0,.0);
 	}
 }
 #endif
@@ -403,10 +401,12 @@ int albe_mult_3bp_k2(t_moldyn *moldyn,
 	
 #ifdef DEBUG
 if(moldyn->time>DSTART&&moldyn->time<DEND) {
-	if(ai==&(moldyn->atom[5832])) {
+	if(ai==&(moldyn->atom[DATOM])) {
 		printf("force 3bp (k2): [%d %d %d]\n",ai->tag,aj->tag,ak->tag);
-		printf("adding %f %f %f\n",force.x,force.y,force.z);
-		printf("total i: %f %f %f\n",ai->f.x,ai->f.y,ai->f.z);
+		printf("  adding %f %f %f\n",force.x,force.y,force.z);
+		printf("  total i: %f %f %f\n",ai->f.x,ai->f.y,ai->f.z);
+		printf("  angle: %f\n",acos(cos_theta)*360.0/(2*M_PI));
+		printf("    d ij ik = %f %f\n",d_ij,d_ik);
 	}
 }
 #endif
@@ -422,10 +422,12 @@ if(moldyn->time>DSTART&&moldyn->time<DEND) {
 
 #ifdef DEBUG
 if(moldyn->time>DSTART&&moldyn->time<DEND) {
-	if(aj==&(moldyn->atom[5832])) {
+	if(aj==&(moldyn->atom[DATOM])) {
 		printf("force 3bp (k2): [%d %d %d]\n",ai->tag,aj->tag,ak->tag);
-		printf("adding %f %f %f\n",force.x,force.y,force.z);
-		printf("total j: %f %f %f\n",aj->f.x,aj->f.y,aj->f.z);
+		printf("  adding %f %f %f\n",force.x,force.y,force.z);
+		printf("  total j: %f %f %f\n",aj->f.x,aj->f.y,aj->f.z);
+		printf("  angle: %f\n",acos(cos_theta)*360.0/(2*M_PI));
+		printf("    d ij ik = %f %f\n",d_ij,d_ik);
 	}
 }
 #endif
@@ -445,10 +447,12 @@ if(moldyn->time>DSTART&&moldyn->time<DEND) {
 
 #ifdef DEBUG
 if(moldyn->time>DSTART&&moldyn->time<DEND) {
-	if(ak==&(moldyn->atom[5832])) {
+	if(ak==&(moldyn->atom[DATOM])) {
 		printf("force 3bp (k2): [%d %d %d]\n",ai->tag,aj->tag,ak->tag);
-		printf("adding %f %f %f\n",force.x,force.y,force.z);
-		printf("total k: %f %f %f\n",ak->f.x,ak->f.y,ak->f.z);
+		printf("  adding %f %f %f\n",force.x,force.y,force.z);
+		printf("  total k: %f %f %f\n",ak->f.x,ak->f.y,ak->f.z);
+		printf("  angle: %f\n",acos(cos_theta)*360.0/(2*M_PI));
+		printf("    d ij ik = %f %f\n",d_ij,d_ik);
 	}
 }
 #endif