v3_add(&(ai->f),&(ai->f),&force);
/* virial */
- ai->virial.xx-=force.x*dist_ij.x;
- ai->virial.yy-=force.y*dist_ij.y;
- ai->virial.zz-=force.z*dist_ij.z;
- ai->virial.xy-=force.x*dist_ij.y;
- ai->virial.xz-=force.x*dist_ij.z;
- ai->virial.yz-=force.y*dist_ij.z;
+ virial_calc(ai,&force,&dist_ij);
+ //ai->virial.xx-=force.x*dist_ij.x;
+ //ai->virial.yy-=force.y*dist_ij.y;
+ //ai->virial.zz-=force.z*dist_ij.z;
+ //ai->virial.xy-=force.x*dist_ij.y;
+ //ai->virial.xz-=force.x*dist_ij.z;
+ //ai->virial.yz-=force.y*dist_ij.z;
#ifdef DEBUG
if(ai==&(moldyn->atom[0])) {
v3_add(&(ai->f),&(ai->f),&force);
/* virial */
- ai->virial.xx-=force.x*dist_ij->x;
- ai->virial.yy-=force.y*dist_ij->y;
- ai->virial.zz-=force.z*dist_ij->z;
- ai->virial.xy-=force.x*dist_ij->y;
- ai->virial.xz-=force.x*dist_ij->z;
- ai->virial.yz-=force.y*dist_ij->z;
+ virial_calc(ai,&force,dist_ij);
+ //ai->virial.xx-=force.x*dist_ij->x;
+ //ai->virial.yy-=force.y*dist_ij->y;
+ //ai->virial.zz-=force.z*dist_ij->z;
+ //ai->virial.xy-=force.x*dist_ij->y;
+ //ai->virial.xz-=force.x*dist_ij->z;
+ //ai->virial.yz-=force.y*dist_ij->z;
#ifdef DEBUG
if(ai==&(moldyn->atom[0])) {
/* virial - plus sign, as dist_ij = - dist_ji - (really??) */
// TEST ... with a minus instead
- ai->virial.xx-=force.x*dist_ij->x;
- ai->virial.yy-=force.y*dist_ij->y;
- ai->virial.zz-=force.z*dist_ij->z;
- ai->virial.xy-=force.x*dist_ij->y;
- ai->virial.xz-=force.x*dist_ij->z;
- ai->virial.yz-=force.y*dist_ij->z;
+ virial_calc(ai,&force,dist_ij);
+ //ai->virial.xx-=force.x*dist_ij->x;
+ //ai->virial.yy-=force.y*dist_ij->y;
+ //ai->virial.zz-=force.z*dist_ij->z;
+ //ai->virial.xy-=force.x*dist_ij->y;
+ //ai->virial.xz-=force.x*dist_ij->z;
+ //ai->virial.yz-=force.y*dist_ij->z;
#ifdef DEBUG
if(ai==&(moldyn->atom[0])) {