X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=potentials%2Falbe.c;h=bab0e27ce156f74c8d1a8771980ee69a0d00e7bb;hb=f828bb665c033d828c520c68a98abdb6fa63a83a;hp=688712dc0c2da74ae1473d96de2604b18c43d555;hpb=684bf7c398cdfa98549b0c7a1fa37e6dc5b35bea;p=physik%2Fposic.git

diff --git a/potentials/albe.c b/potentials/albe.c
index 688712d..bab0e27 100644
--- a/potentials/albe.c
+++ b/potentials/albe.c
@@ -191,14 +191,6 @@ int albe_mult_3bp_k1(t_moldyn *moldyn,
 		exchange->zeta_ij+=f_c_ik*g;
 	}
 
-#ifdef DEBUG
-	if((ai==&(moldyn->atom[0]))|
-	   (aj==&(moldyn->atom[864]))|
-	   (ak==&(moldyn->atom[1003]))) {
-		printf(" -> %f %f %f\n",exchange->ci2di2,frac,h_cos);
-	}
-#endif
-
 	/* store even more data for second k loop */
 	exchange->g[kcount]=g;
 	exchange->dg[kcount]=dg;
@@ -290,17 +282,19 @@ int albe_mult_3bp_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 	v3_sub(&(aj->f),&(aj->f),&force); // dri rij = - drj rij
 
 #ifdef DEBUG
-	if((ai==&(moldyn->atom[0]))|(aj==&(moldyn->atom[0]))) {
+if(moldyn->time>DSTART&&moldyn->time<DEND) {
+	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
 
 	/* virial */
@@ -406,11 +400,15 @@ int albe_mult_3bp_k2(t_moldyn *moldyn,
 	v3_add(&(ai->f),&(ai->f),&force);
 	
 #ifdef DEBUG
-	if(ai==&(moldyn->atom[0])) {
+if(moldyn->time>DSTART&&moldyn->time<DEND) {
+	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
 
 	/* virial */
@@ -423,11 +421,15 @@ int albe_mult_3bp_k2(t_moldyn *moldyn,
 	v3_add(&(aj->f),&(aj->f),&force);
 
 #ifdef DEBUG
-	if(aj==&(moldyn->atom[0])) {
+if(moldyn->time>DSTART&&moldyn->time<DEND) {
+	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
 
 	/* virial */
@@ -444,11 +446,15 @@ int albe_mult_3bp_k2(t_moldyn *moldyn,
 	v3_add(&(ak->f),&(ak->f),&force);
 
 #ifdef DEBUG
-	if(ak==&(moldyn->atom[0])) {
+if(moldyn->time>DSTART&&moldyn->time<DEND) {
+	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
 
 	/* virial */