X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=potentials%2Falbe.c;h=d157bae1f744935d33736cf835aefc07294aa51a;hb=a32468230b319b32819f1b20fd28aa9659574d45;hp=c2acf2f3cfe9902a8f781fe7920dad060fa637cc;hpb=a70de3dccbf0a01c39c2643818ec86c0b465caba;p=physik%2Fposic.git

diff --git a/potentials/albe.c b/potentials/albe.c
index c2acf2f..d157bae 100644
--- a/potentials/albe.c
+++ b/potentials/albe.c
@@ -43,34 +43,6 @@ int albe_mult_complete_params(t_albe_mult_params *p) {
 	return 0;
 }
 
-/* albe 1 body part */
-int albe_mult_1bp(t_moldyn *moldyn,t_atom *ai) {
-
-	int brand;
-	t_albe_mult_params *params;
-	t_albe_exchange *exchange;
-	
-	brand=ai->brand;
-	params=moldyn->pot_params;
-	exchange=&(params->exchange);
-
-	/*
-	 * simple: point constant parameters only depending on atom i to
-	 *         their right values
-	 */
-
-	exchange->gamma_i=&(params->gamma[brand]);
-	exchange->c_i=&(params->c[brand]);
-	exchange->d_i=&(params->d[brand]);
-	exchange->h_i=&(params->h[brand]);
-
-	exchange->ci2=params->c[brand]*params->c[brand];
-	exchange->di2=params->d[brand]*params->d[brand];
-	exchange->ci2di2=exchange->ci2/exchange->di2;
-
-	return 0;
-}
-	
 /* albe 3 body potential function (first ij loop) */
 int albe_mult_3bp_j1(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 
@@ -92,11 +64,12 @@ int albe_mult_3bp_j1(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 	 */
 
 	brand=ai->brand;
-	
-	if(brand==aj->brand)
+	if(brand==aj->brand) {
 		S2=params->S2[brand];
-	else
+	}
+	else {
 		S2=params->S2mixed;
+	}
 
 	/* dist_ij, d_ij2 */
 	v3_sub(&dist_ij,&(aj->r),&(ai->r));
@@ -125,7 +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;
@@ -152,12 +125,25 @@ int albe_mult_3bp_k1(t_moldyn *moldyn,
 		R=params->R[brand];
 		S=params->S[brand];
 		S2=params->S2[brand];
+		/* albe needs i,k depending c,d,h and gamma values */
+		exchange->gamma_i=&(params->gamma[brand]);
+		exchange->c_i=&(params->c[brand]);
+		exchange->d_i=&(params->d[brand]);
+		exchange->h_i=&(params->h[brand]);
 	}
 	else {
 		R=params->Rmixed;
 		S=params->Smixed;
 		S2=params->S2mixed;
+		/* albe needs i,k depending c,d,h and gamma values */
+		exchange->gamma_i=&(params->gamma_m);
+		exchange->c_i=&(params->c_mixed);
+		exchange->d_i=&(params->d_mixed);
+		exchange->h_i=&(params->h_mixed);
 	}
+	exchange->ci2=*(exchange->c_i)**(exchange->c_i);
+	exchange->di2=*(exchange->d_i)**(exchange->d_i);
+	exchange->ci2di2=exchange->ci2/exchange->di2;
 
 	/* dist_ik, d_ik2 */
 	v3_sub(&dist_ik,&(ak->r),&(ai->r));
@@ -185,11 +171,11 @@ int albe_mult_3bp_k1(t_moldyn *moldyn,
 	cos_theta=v3_scalar_product(&dist_ij,&dist_ik)/(d_ij*d_ik);
 
 	/* g_ijk */
-	h_cos=*(exchange->h_i)-cos_theta;
+	h_cos=*(exchange->h_i)+cos_theta; // + in albe formalism
 	d2_h_cos2=exchange->di2+(h_cos*h_cos);
 	frac=exchange->ci2/d2_h_cos2;
 	g=*(exchange->gamma_i)*(1.0+exchange->ci2di2-frac);
-	dg=-2.0*frac**(exchange->gamma_i)*h_cos/d2_h_cos2;
+	dg=2.0*frac**(exchange->gamma_i)*h_cos/d2_h_cos2; // + in albe f..
 
 	/* zeta sum += f_c_ik * g_ijk */
 	if(d_ik<=R) {
@@ -232,6 +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);
@@ -288,34 +275,41 @@ int albe_mult_3bp_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 		db=-0.5*b/(1.0+exchange->zeta_ij);
 	}
 
-	/* force contribution */
-	scale=-0.5*(f_c*(df_r+b*df_a)+df_c*(f_r+b*df_a));
+	/* force contribution for atom i */
+	scale=-0.5*(f_c*(df_r-b*df_a)+df_c*(f_r-b*f_a)); // - in albe formalism
 	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
+
+	/* force contribution for atom j */
+	v3_scale(&force,&force,-1.0); // dri rij = - drj rij
+	v3_add(&(aj->f),&(aj->f),&force);
+
+	/* virial */
+	virial_calc(aj,&force,&(exchange->dist_ij));
 
 #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);
 	}
+}
 #endif
 
-	/* virial */
-	if(aj<ai)
-		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); // - in albe formalism
+	moldyn->energy+=energy;
+	ai->e+=energy;
 
 	/* reset k counter for second k loop */
 	exchange->kcount=0;
@@ -325,7 +319,7 @@ 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;
@@ -338,7 +332,7 @@ int albe_mult_3bp_k2(t_moldyn *moldyn,
 	double pre_dzeta;
 	double f_c_ik,df_c_ik;
 	double dijdik_inv,fcdg,dfcg;
-	t_3dvec dcosdri,dcosdrj,dcosdrk;
+	t_3dvec dcosdrj,dcosdrk;
 	t_3dvec force,tmp;
 
 	params=moldyn->pot_params;
@@ -384,41 +378,19 @@ int albe_mult_3bp_k2(t_moldyn *moldyn,
 	dg=exchange->dg[kcount];
 	cos_theta=exchange->cos_theta[kcount];
 
-	/* cos_theta derivatives wrt i,j,k */
+	/* cos_theta derivatives wrt 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_scale(&dcosdri,&dcosdri,-1.0);
 
 	/* f_c_ik * dg, df_c_ik * g */
 	fcdg=f_c_ik*dg;
 	dfcg=df_c_ik*g;
 
-	/* derivative wrt i */
-	v3_scale(&force,&dist_ik,dfcg);
-	v3_scale(&tmp,&dcosdri,fcdg);
-	v3_add(&force,&force,&tmp);
-	v3_scale(&force,&force,pre_dzeta);
-
-	/* force contribution */
-	v3_add(&(ai->f),&(ai->f),&force);
-	
-#ifdef DEBUG
-	if(ai==&(moldyn->atom[0])) {
-		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);
-	}
-#endif
-
-	/* virial */
-	//virial_calc(ai,&force,&dist_ij);
-
 	/* derivative wrt j */
 	v3_scale(&force,&dcosdrj,fcdg*pre_dzeta);
 
@@ -426,17 +398,23 @@ 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
 
+	/* force contribution to atom i */
+	v3_scale(&force,&force,-1.0);
+	v3_add(&(ai->f),&(ai->f),&force);
+
 	/* virial */
-	//v3_scale(&force,&force,-1.0);
-	if(aj<ai)
-		virial_calc(ai,&force,&dist_ij);
+	virial_calc(ai,&force,&dist_ij);
 
 	/* derivative wrt k */
 	v3_scale(&force,&dist_ik,-1.0*dfcg); // dri rik = - drk rik
@@ -448,17 +426,23 @@ 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
 
+	/* force contribution to atom i */
+	v3_scale(&force,&force,-1.0);
+	v3_add(&(ai->f),&(ai->f),&force);
+
 	/* virial */
-	//v3_scale(&force,&force,-1.0);
-	if(aj<ai)
-		virial_calc(ai,&force,&dist_ik);
+	virial_calc(ai,&force,&dist_ik);
 	
 	/* increase k counter */
 	exchange->kcount++;