removed tersoff 1bp function, added PDEBUG define, check per bound with boundary...

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

diff --git a/potentials/albe.c b/potentials/albe.c
index b00e173..1ec3938 100644 (file)
--- a/potentials/albe.c
+++ b/potentials/albe.c
@@ -176,12 +176,8 @@ int albe_mult_3bp_j1(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 }
 
 /* albe 3 body potential function (first k loop) */
-#ifdef PTHREADS
-void *albe_mult_3bp_k1(void *ptr) {
-#else
 int albe_mult_3bp_k1(t_moldyn *moldyn,
                      t_atom *ai,t_atom *aj,t_atom *ak,u8 bc) {
-#endif
 
        t_albe_mult_params *params;
        t_albe_exchange *exchange;
@@ -192,19 +188,6 @@ int albe_mult_3bp_k1(t_moldyn *moldyn,
        double cos_theta,h_cos,d2_h_cos2,frac,g,dg,s_r,arg;
        double f_c_ik,df_c_ik;
        int kcount;
-#ifdef PTHREADS
-       t_kdata *kdata;
-       t_moldyn *moldyn;
-       t_atom *ai,*aj,*ak;
-       u8 bc;
-
-       kdata=ptr;
-       moldyn=kdata->moldyn;
-       ai=kdata->ai;
-       aj=kdata->aj;
-       ak=kdata->ak;
-       bc=kdata->bc;
-#endif
 
        params=moldyn->pot_params;
        exchange=&(params->exchange);
@@ -287,6 +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;
@@ -298,12 +286,8 @@ int albe_mult_3bp_k1(t_moldyn *moldyn,
        /* increase k counter */
        exchange->kcount++;
 
-#ifdef PTHREADS
-}
-#else
        return 0;
 }
-#endif
 
 int albe_mult_3bp_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 
@@ -388,19 +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) */
@@ -498,7 +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);
@@ -506,7 +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 */
@@ -526,7 +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);
@@ -534,7 +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 */