added MATTONI force field (left parameters by now)

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

diff --git a/potentials/albe_fast.c b/potentials/albe_fast.c
index 603606e..9fc362e 100644 (file)
--- a/potentials/albe_fast.c
+++ b/potentials/albe_fast.c
@@ -23,7 +23,7 @@
 
 #ifdef PTHREADS
 #include <pthread.h>
-#define MAX_THREADS 4
+#define MAX_THREADS 2
 #endif
 
 #include "../moldyn.h"
@@ -39,12 +39,12 @@ extern pthread_mutex_t emutex;
  * virial calculation
  */
 
-#define albe_v_calc(a,f,d)     a->virial.xx+=f->x*d->x; \
-                               a->virial.yy+=f->y*d->y; \
-                               a->virial.zz+=f->z*d->z; \
-                               a->virial.xy+=f->x*d->y; \
-                               a->virial.xz+=f->x*d->z; \
-                               a->virial.yz+=f->y*d->z
+#define albe_v_calc(a,f,d)     (a)->virial.xx+=(f)->x*(d)->x; \
+                               (a)->virial.yy+=(f)->y*(d)->y; \
+                               (a)->virial.zz+=(f)->z*(d)->z; \
+                               (a)->virial.xy+=(f)->x*(d)->y; \
+                               (a)->virial.xz+=(f)->x*(d)->z; \
+                               (a)->virial.yz+=(f)->y*(d)->z
 
 #ifndef PTHREADS
 
@@ -452,7 +452,11 @@ int albe_potential_force_calc(t_moldyn *moldyn) {
        }
 
        /* force contribution for atom i */
+#ifdef MATTONI
+       scale=-0.5*(f_c*(df_r-b*df_a)); // - in albe formalism
+#else
        scale=-0.5*(f_c*(df_r-b*df_a)+df_c*(f_r-b*f_a)); // - in albe formalism
+#endif
        v3_scale(&force,&(dist_ij),scale);
        v3_add(&(ai->f),&(ai->f),&force);
 
@@ -461,7 +465,8 @@ int albe_potential_force_calc(t_moldyn *moldyn) {
        v3_add(&(jtom->f),&(jtom->f),&force);
 
        /* virial */
-       virial_calc(ai,&force,&(dist_ij));
+       albe_v_calc(ai,&force,&(dist_ij));
+       //virial_calc(ai,&force,&(dist_ij));
 
 #ifdef DEBUG
 if(moldyn->time>DSTART&&moldyn->time<DEND) {
@@ -595,17 +600,23 @@ if(moldyn->time>DSTART&&moldyn->time<DEND) {
 #endif
 
        /* virial */
-       virial_calc(ai,&force,&dist_ij);
+       albe_v_calc(ai,&force,&dist_ij);
+       //virial_calc(ai,&force,&dist_ij);
 
        /* force contribution to atom i */
        v3_scale(&force,&force,-1.0);
        v3_add(&(ai->f),&(ai->f),&force);
 
        /* derivative wrt k */
+#ifdef MATTONI
+       v3_scale(&tmp,&dcosdrk,fcdg);
+       v3_scale(&force,&tmp,pre_dzeta);
+#else
        v3_scale(&force,&dist_ik,-1.0*dfcg); // dri rik = - drk rik
        v3_scale(&tmp,&dcosdrk,fcdg);
        v3_add(&force,&force,&tmp);
        v3_scale(&force,&force,pre_dzeta);
+#endif
 
        /* force contribution */
        v3_add(&(ktom->f),&(ktom->f),&force);
@@ -623,7 +634,8 @@ if(moldyn->time>DSTART&&moldyn->time<DEND) {
 #endif
 
        /* virial */
-       virial_calc(ai,&force,&dist_ik);
+       albe_v_calc(ai,&force,&dist_ik);
+       //virial_calc(ai,&force,&dist_ik);
        
        /* force contribution to atom i */
        v3_scale(&force,&force,-1.0);
@@ -1080,7 +1092,11 @@ void *potential_force_thread(void *ptr) {
        }
 
        /* force contribution for atom i */
+#ifdef MATTONI
+       scale=-0.5*(f_c*(df_r-b*df_a)); // - in albe formalism
+#else
        scale=-0.5*(f_c*(df_r-b*df_a)+df_c*(f_r-b*f_a)); // - in albe formalism
+#endif
        v3_scale(&force,&(dist_ij),scale);
        pthread_mutex_lock(&(amutex[ai->tag])); 
        v3_add(&(ai->f),&(ai->f),&force);
@@ -1094,7 +1110,8 @@ void *potential_force_thread(void *ptr) {
 
        /* virial */
        pthread_mutex_lock(&(amutex[ai->tag])); 
-       virial_calc(ai,&force,&(dist_ij));
+       albe_v_calc(ai,&force,&(dist_ij));
+       //virial_calc(ai,&force,&(dist_ij));
        pthread_mutex_unlock(&(amutex[ai->tag]));       
 
 #ifdef DEBUG
@@ -1236,7 +1253,8 @@ if(moldyn->time>DSTART&&moldyn->time<DEND) {
 
        /* virial */
        pthread_mutex_lock(&(amutex[ai->tag])); 
-       virial_calc(ai,&force,&dist_ij);
+       albe_v_calc(ai,&force,&dist_ij);
+       //virial_calc(ai,&force,&dist_ij);
 
        /* force contribution to atom i */
        v3_scale(&force,&force,-1.0);
@@ -1244,10 +1262,15 @@ if(moldyn->time>DSTART&&moldyn->time<DEND) {
        pthread_mutex_unlock(&(amutex[ai->tag]));       
 
        /* derivative wrt k */
+#ifdef MATTONI
+       v3_scale(&tmp,&dcosdrk,fcdg);
+       v3_scale(&force,&tmp,pre_dzeta);
+#else
        v3_scale(&force,&dist_ik,-1.0*dfcg); // dri rik = - drk rik
        v3_scale(&tmp,&dcosdrk,fcdg);
        v3_add(&force,&force,&tmp);
        v3_scale(&force,&force,pre_dzeta);
+#endif
 
        /* force contribution */
        pthread_mutex_lock(&(amutex[ktom->tag]));       
@@ -1268,7 +1291,8 @@ if(moldyn->time>DSTART&&moldyn->time<DEND) {
 
        /* virial */
        pthread_mutex_lock(&(amutex[ai->tag])); 
-       virial_calc(ai,&force,&dist_ik);
+       albe_v_calc(ai,&force,&dist_ik);
+       //virial_calc(ai,&force,&dist_ik);
        
        /* force contribution to atom i */
        v3_scale(&force,&force,-1.0);
@@ -1368,7 +1392,7 @@ int albe_potential_force_calc(t_moldyn *moldyn) {
 
                /* prepare thread data */
                pft_data[j].moldyn=moldyn;
-               pft_data[j].start=j*count/MAX_THREADS;
+               pft_data[j].start=j*(count/MAX_THREADS);
                if(j==MAX_THREADS-1) {
                        pft_data[j].end=count;
                }