X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=potentials%2Falbe.c;h=bab0e27ce156f74c8d1a8771980ee69a0d00e7bb;hb=f828bb665c033d828c520c68a98abdb6fa63a83a;hp=a79f58d3268834f91aaead5cfc26ba56c6334929;hpb=92ef07d77a4c879527180224acea73a3f6564497;p=physik%2Fposic.git

diff --git a/potentials/albe.c b/potentials/albe.c
index a79f58d..bab0e27 100644
--- a/potentials/albe.c
+++ b/potentials/albe.c
@@ -98,7 +98,7 @@ int albe_mult_3bp_j1(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 
 /* albe 3 body potential function (first k loop) */
 int albe_mult_3bp_k1(t_moldyn *moldyn,
-                        t_atom *ai,t_atom *aj,t_atom *ak,u8 bc) {
+                     t_atom *ai,t_atom *aj,t_atom *ak,u8 bc) {
 
 	t_albe_mult_params *params;
 	t_albe_exchange *exchange;
@@ -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;
@@ -226,6 +218,7 @@ int albe_mult_3bp_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 	double d_ij,r0;
 	unsigned char brand;
 	double S,R,s_r,arg;
+	double energy;
 
 	params=moldyn->pot_params;
 	exchange=&(params->exchange);
@@ -283,33 +276,37 @@ int albe_mult_3bp_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 	}
 
 	/* force contribution */
-	scale=-0.5*(f_c*(df_r+b*df_a)+df_c*(f_r+b*f_a));
+	scale=-0.5*(f_c*(df_r-b*df_a)+df_c*(f_r-b*f_a));
 	v3_scale(&force,&(exchange->dist_ij),scale);
 	v3_add(&(ai->f),&(ai->f),&force);
 	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 */
 	virial_calc(ai,&force,&(exchange->dist_ij));
 
-	/* dzeta prefactor = - 0.5 f_c f_a db */
-	exchange->pre_dzeta=-0.5*f_a*f_c*db;
+	/* dzeta prefactor = - f_c f_a db, (* -0.5 due to force calc) */
+	exchange->pre_dzeta=0.5*f_a*f_c*db;
 
 	/* energy contribution */
-	moldyn->energy+=0.5*f_c*(f_r+b*f_a);
+	energy=0.5*f_c*(f_r-b*f_a);
+	moldyn->energy+=energy;
+	ai->e+=energy;
 
 	/* reset k counter for second k loop */
 	exchange->kcount=0;
@@ -319,7 +316,7 @@ int albe_mult_3bp_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 
 /* albe 3 body potential function (second k loop) */
 int albe_mult_3bp_k2(t_moldyn *moldyn,
-                        t_atom *ai,t_atom *aj,t_atom *ak,u8 bc) {
+                     t_atom *ai,t_atom *aj,t_atom *ak,u8 bc) {
 
 	t_albe_mult_params *params;
 	t_albe_exchange *exchange;
@@ -380,13 +377,13 @@ int albe_mult_3bp_k2(t_moldyn *moldyn,
 
 	/* cos_theta derivatives wrt i,j,k */
 	dijdik_inv=1.0/(d_ij*d_ik);
-	v3_scale(&dcosdrj,&dist_ik,dijdik_inv);
+	v3_scale(&dcosdrj,&dist_ik,dijdik_inv);		// j
 	v3_scale(&tmp,&dist_ij,-cos_theta/d_ij2);
 	v3_add(&dcosdrj,&dcosdrj,&tmp);
-	v3_scale(&dcosdrk,&dist_ij,dijdik_inv);
+	v3_scale(&dcosdrk,&dist_ij,dijdik_inv);		// k
 	v3_scale(&tmp,&dist_ik,-cos_theta/d_ik2);
 	v3_add(&dcosdrk,&dcosdrk,&tmp);
-	v3_add(&dcosdri,&dcosdrj,&dcosdrk);
+	v3_add(&dcosdri,&dcosdrj,&dcosdrk);		// i
 	v3_scale(&dcosdri,&dcosdri,-1.0);
 
 	/* f_c_ik * dg, df_c_ik * g */
@@ -403,11 +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 */
@@ -420,16 +421,20 @@ 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 */
-	//v3_scale(&force,&force,-1.0);
-	//virial_calc(ai,&force,&dist_ij);
+	v3_scale(&force,&force,-1.0);
+	virial_calc(ai,&force,&dist_ij);
 
 	/* derivative wrt k */
 	v3_scale(&force,&dist_ik,-1.0*dfcg); // dri rik = - drk rik
@@ -441,16 +446,20 @@ 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 */
-	//v3_scale(&force,&force,-1.0);
-	//virial_calc(ai,&force,&dist_ik);
+	v3_scale(&force,&force,-1.0);
+	virial_calc(ai,&force,&dist_ik);
 	
 	/* increase k counter */
 	exchange->kcount++;