X-Git-Url: https://hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=blobdiff_plain;f=potentials%2Falbe.c;h=1ec3938844aa80bcb0043be78133c0ccfd08751a;hp=08ce4faf70518302c84462bba793370b74a0fcd2;hb=0d2f9a11030dff3583104dac5d4dcb9f040a1327;hpb=bbc759243283faace6edb73684f963d25c820e6b

diff --git a/potentials/albe.c b/potentials/albe.c
index 08ce4fa..1ec3938 100644
--- a/potentials/albe.c
+++ b/potentials/albe.c
@@ -270,6 +270,11 @@ int albe_mult_3bp_k1(t_moldyn *moldyn,
 		exchange->zeta_ij+=f_c_ik*g;
 	}
 
+#ifdef DEBUG
+	if(ai==&(moldyn->atom[DATOM])) 
+		printf("zeta_ij: %f %f %f %f\n",f_c_ik*g,f_c_ik,g,d_ik);
+#endif
+
 	/* store even more data for second k loop */
 	exchange->g[kcount]=g;
 	exchange->dg[kcount]=dg;
@@ -367,19 +372,17 @@ int albe_mult_3bp_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 	virial_calc(ai,&force,&(exchange->dist_ij));
 
 #ifdef DEBUG
-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);
-		if(ai==&(moldyn->atom[0]))
+		if(ai==&(moldyn->atom[DATOM]))
 			printf("  total i: %f %f %f\n",ai->f.x,ai->f.y,ai->f.z);
-		if(aj==&(moldyn->atom[0]))
+		if(aj==&(moldyn->atom[DATOM]))
 			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
 
 	/* dzeta prefactor = - f_c f_a db, (* -0.5 due to force calc) */
@@ -477,7 +480,6 @@ int albe_mult_3bp_k2(t_moldyn *moldyn,
 	v3_add(&(aj->f),&(aj->f),&force);
 
 #ifdef DEBUG
-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);
@@ -485,7 +487,6 @@ if(moldyn->time>DSTART&&moldyn->time<DEND) {
 		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 */
@@ -505,7 +506,6 @@ if(moldyn->time>DSTART&&moldyn->time<DEND) {
 	v3_add(&(ak->f),&(ak->f),&force);
 
 #ifdef DEBUG
-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);
@@ -513,7 +513,6 @@ if(moldyn->time>DSTART&&moldyn->time<DEND) {
 		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 */