extended debugging, implemented fixed position attribute

[physik/posic.git] / potentials / albe.c

diff --git a/potentials/albe.c b/potentials/albe.c
index 688712d..bab0e27 100644 (file)
--- 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 */