bond data removed

Samo Penic

2012-02-23 e016c401c98b6a33392b551b2c40fccded21efe3

 src/energy.c

@@ -74,24 +74,24 @@
        tot=0.5*tot;
        xlen=vtx_distance_sq(j,vtx);
#ifdef  TS_DOUBLE_DOUBLE 
        data->bond[jj-1]->data->bond_length=sqrt(xlen); 
        data->bond[jj-1]->bond_length=sqrt(xlen); 
#endif
#ifdef  TS_DOUBLE_FLOAT
        data->bond[jj-1]->data->bond_length=sqrtf(xlen); 
        data->bond[jj-1]->bond_length=sqrtf(xlen); 
#endif
#ifdef  TS_DOUBLE_LONGDOUBLE 
        data->bond[jj-1]->data->bond_length=sqrtl(xlen); 
        data->bond[jj-1]->bond_length=sqrtl(xlen); 
#endif

        data->bond[jj-1]->data->bond_length_dual=tot*data->bond[jj-1]->data->bond_length;
        data->bond[jj-1]->bond_length_dual=tot*data->bond[jj-1]->bond_length;

        s+=tot*xlen;
        xh+=tot*(j->data->x - data->x);
        yh+=tot*(j->data->y - data->y);
        zh+=tot*(j->data->z - data->z);
        txn+=jt->data->xnorm;
        tyn+=jt->data->ynorm;
        tzn+=jt->data->znorm;
        txn+=jt->xnorm;
        tyn+=jt->ynorm;
        tzn+=jt->znorm;
    }
    
    h=xh*xh+yh*yh+zh*zh;