albe force calc bug fixed, sic mods, mean virial

[physik/posic.git] / moldyn.c

diff --git a/moldyn.c b/moldyn.c
index 070ce69..e554a2f 100644 (file)
--- a/moldyn.c
+++ b/moldyn.c
@@ -803,8 +803,12 @@ double pressure_calc(t_moldyn *moldyn) {
                v+=(virial->xx+virial->yy+virial->zz);
        }
 
+       /* virial sum and mean virial */
+       moldyn->virial_sum+=v;
+       moldyn->mean_v=moldyn->virial_sum/moldyn->total_steps;
+
        /* assume up to date kinetic energy */
-       moldyn->p=2.0*moldyn->ekin+v;
+       moldyn->p=2.0*moldyn->ekin+moldyn->mean_v;
        moldyn->p/=(3.0*moldyn->volume);
        moldyn->p_sum+=moldyn->p;
        moldyn->mean_p=moldyn->p_sum/moldyn->total_steps;
@@ -823,8 +827,8 @@ double pressure_calc(t_moldyn *moldyn) {
 double thermodynamic_pressure_calc(t_moldyn *moldyn) {
 
        t_3dvec dim,*tp;
-       double u,p;
-       double scale,dv;
+       double u_up,u_down,dv;
+       double scale,p;
        t_atom *store;
 
        /*
@@ -832,13 +836,11 @@ double thermodynamic_pressure_calc(t_moldyn *moldyn) {
         *
         * => p = - dU/dV
         *
-        * dV: dx,y,z = 0.001 x,y,z
         */
 
-       scale=1.00000000000001;
-printf("\n\nP-DEBUG:\n");
+       scale=0.00001;
+       dv=8*scale*scale*scale*moldyn->volume;
 
-       tp=&(moldyn->tp);
        store=malloc(moldyn->count*sizeof(t_atom));
        if(store==NULL) {
                printf("[moldyn] allocating store mem failed\n");
@@ -846,59 +848,44 @@ printf("\n\nP-DEBUG:\n");
        }
 
        /* save unscaled potential energy + atom/dim configuration */
-       u=moldyn->energy;
        memcpy(store,moldyn->atom,moldyn->count*sizeof(t_atom));
        dim=moldyn->dim;
 
-       /* derivative with respect to x direction */
-       scale_dim(moldyn,scale,TRUE,0,0);
-       scale_atoms(moldyn,scale,TRUE,0,0);
-       dv=0.00000000000001*moldyn->dim.x*moldyn->dim.y*moldyn->dim.z;
-       link_cell_shutdown(moldyn);
-       link_cell_init(moldyn,QUIET);
-       potential_force_calc(moldyn);
-       tp->x=(moldyn->energy-u)/dv;
-       p=tp->x*tp->x;
-
-       /* restore atomic configuration + dim */
-       memcpy(moldyn->atom,store,moldyn->count*sizeof(t_atom));
-       moldyn->dim=dim;
-
-       /* derivative with respect to y direction */
-       scale_dim(moldyn,scale,0,TRUE,0);
-       scale_atoms(moldyn,scale,0,TRUE,0);
-       dv=0.00000000000001*moldyn->dim.y*moldyn->dim.x*moldyn->dim.z;
+       /* scale up dimension and atom positions */
+       scale_dim(moldyn,SCALE_UP,scale,TRUE,TRUE,TRUE);
+       scale_atoms(moldyn,SCALE_UP,scale,TRUE,TRUE,TRUE);
        link_cell_shutdown(moldyn);
        link_cell_init(moldyn,QUIET);
        potential_force_calc(moldyn);
-       tp->y=(moldyn->energy-u)/dv;
-       p+=tp->y*tp->y;
+       u_up=moldyn->energy;
 
        /* restore atomic configuration + dim */
        memcpy(moldyn->atom,store,moldyn->count*sizeof(t_atom));
        moldyn->dim=dim;
 
-       /* derivative with respect to z direction */
-       scale_dim(moldyn,scale,0,0,TRUE);
-       scale_atoms(moldyn,scale,0,0,TRUE);
-       dv=0.00000000000001*moldyn->dim.z*moldyn->dim.x*moldyn->dim.y;
+       /* scale down dimension and atom positions */
+       scale_dim(moldyn,SCALE_DOWN,scale,TRUE,TRUE,TRUE);
+       scale_atoms(moldyn,SCALE_DOWN,scale,TRUE,TRUE,TRUE);
        link_cell_shutdown(moldyn);
        link_cell_init(moldyn,QUIET);
        potential_force_calc(moldyn);
-       tp->z=(moldyn->energy-u)/dv;
-       p+=tp->z*tp->z;
+       u_down=moldyn->energy;
+       
+       /* calculate pressure */
+       p=-(u_up-u_down)/dv;
+printf("-------> %.10f %.10f %f\n",u_up/EV/moldyn->count,u_down/EV/moldyn->count,p/BAR);
 
        /* restore atomic configuration + dim */
        memcpy(moldyn->atom,store,moldyn->count*sizeof(t_atom));
        moldyn->dim=dim;
 
        /* restore energy */
-       moldyn->energy=u;
+       potential_force_calc(moldyn);
 
        link_cell_shutdown(moldyn);
        link_cell_init(moldyn,QUIET);
 
-       return sqrt(p);
+       return p;
 }
 
 double get_pressure(t_moldyn *moldyn) {
@@ -907,12 +894,18 @@ double get_pressure(t_moldyn *moldyn) {
 
 }
 
-int scale_dim(t_moldyn *moldyn,double scale,u8 x,u8 y,u8 z) {
+int scale_dim(t_moldyn *moldyn,u8 dir,double scale,u8 x,u8 y,u8 z) {
 
        t_3dvec *dim;
 
        dim=&(moldyn->dim);
 
+       if(dir==SCALE_UP)
+               scale=1.0+scale;
+
+       if(dir==SCALE_DOWN)
+               scale=1.0-scale;
+
        if(x) dim->x*=scale;
        if(y) dim->y*=scale;
        if(z) dim->z*=scale;
@@ -920,11 +913,17 @@ int scale_dim(t_moldyn *moldyn,double scale,u8 x,u8 y,u8 z) {
        return 0;
 }
 
-int scale_atoms(t_moldyn *moldyn,double scale,u8 x,u8 y,u8 z) {
+int scale_atoms(t_moldyn *moldyn,u8 dir,double scale,u8 x,u8 y,u8 z) {
 
        int i;
        t_3dvec *r;
 
+       if(dir==SCALE_UP)
+               scale=1.0+scale;
+
+       if(dir==SCALE_DOWN)
+               scale=1.0-scale;
+
        for(i=0;i<moldyn->count;i++) {
                r=&(moldyn->atom[i].r);
                if(x) r->x*=scale;
@@ -956,8 +955,8 @@ int scale_volume(t_moldyn *moldyn) {
 moldyn->debug=scale;
 
        /* scale the atoms and dimensions */
-       scale_atoms(moldyn,scale,TRUE,TRUE,TRUE);
-       scale_dim(moldyn,scale,TRUE,TRUE,TRUE);
+       scale_atoms(moldyn,SCALE_DIRECT,scale,TRUE,TRUE,TRUE);
+       scale_dim(moldyn,SCALE_DIRECT,scale,TRUE,TRUE,TRUE);
 
        /* visualize dimensions */
        if(vdim->x!=0) {
@@ -1306,7 +1305,7 @@ return 0;
                temperature_calc(moldyn);
                pressure_calc(moldyn);
                //tp=thermodynamic_pressure_calc(moldyn);
-//printf("thermodynamic p: %f %f %f - %f\n",moldyn->tp.x/BAR,moldyn->tp.y/BAR,moldyn->tp.z/BAR,tp/BAR);
+//printf("thermodynamic p: %f\n",thermodynamic_pressure_calc(moldyn)/BAR);
 
                /* p/t scaling */
                if(moldyn->pt_scale&(T_SCALE_BERENDSEN|T_SCALE_DIRECT))
@@ -1498,7 +1497,8 @@ int potential_force_calc(t_moldyn *moldyn) {
 
                /* single particle potential/force */
                if(itom[i].attr&ATOM_ATTR_1BP)
-                       moldyn->func1b(moldyn,&(itom[i]));
+                       if(moldyn->func1b)
+                               moldyn->func1b(moldyn,&(itom[i]));
 
                if(!(itom[i].attr&(ATOM_ATTR_2BP|ATOM_ATTR_3BP)))
                        continue;