X-Git-Url: https://hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=blobdiff_plain;f=moldyn.c;h=e554a2fc2cd62a7a33ee4228dc7c10a574584893;hp=070ce69a08bad7488b09fbd3ed7374ee67d484c2;hb=92ef07d77a4c879527180224acea73a3f6564497;hpb=a70de3dccbf0a01c39c2643818ec86c0b465caba

diff --git a/moldyn.c b/moldyn.c
index 070ce69..e554a2f 100644
--- 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;