From: hackbard <hackbard>
Date: Wed, 11 Jul 2007 14:47:58 +0000 (+0000)
Subject: average calc moved, more fscking virial testing
X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=commitdiff_plain;h=998262afd7a8593832a8cbb80f02c0eb42a493ff;p=physik%2Fposic.git

average calc moved, more fscking virial testing
---

diff --git a/moldyn.c b/moldyn.c
index e0881de..992d112 100644
--- a/moldyn.c
+++ b/moldyn.c
@@ -810,12 +810,29 @@ double ideal_gas_law_pressure(t_moldyn *moldyn) {
 	return p;
 }
 
-double pressure_calc(t_moldyn *moldyn) {
+double virial_sum(t_moldyn *moldyn) {
 
 	int i;
 	double v;
 	t_virial *virial;
 
+	/* virial (sum over atom virials) */
+	v=0.0;
+	for(i=0;i<moldyn->count;i++) {
+		virial=&(moldyn->atom[i].virial);
+		v+=(virial->xx+virial->yy+virial->zz);
+	}
+	moldyn->virial=v;
+
+	/* global virial (absolute coordinates) */
+	virial=&(moldyn->gvir);
+	moldyn->gv=virial->xx+virial->yy+virial->zz;
+
+	return moldyn->virial;
+}
+
+double pressure_calc(t_moldyn *moldyn) {
+
 	/*
 	 * PV = NkT + <W>
 	 * with W = 1/3 sum_i f_i r_i (- skipped!)
@@ -824,34 +841,15 @@ double pressure_calc(t_moldyn *moldyn) {
 	 * => P = (2 Ekin + virial) / (3V)
 	 */
 
-	v=0.0;
-	for(i=0;i<moldyn->count;i++) {
-		virial=&(moldyn->atom[i].virial);
-		v+=(virial->xx+virial->yy+virial->zz);
-	}
+	/* assume up to date virial & up to date kinetic energy */
 
-	/* virial sum and average virial */
-	if(moldyn->total_steps>=moldyn->avg_skip) {
-		moldyn->virial_sum+=v;
-		moldyn->virial_avg=moldyn->virial_sum/
-		                   (moldyn->total_steps+1-moldyn->avg_skip);
-		moldyn->p=2.0*moldyn->k_avg+moldyn->virial_avg;
-		moldyn->p/=(3.0*moldyn->volume);
-		moldyn->p_sum+=moldyn->p;
-		moldyn->p_avg=moldyn->p_sum/
-		              (moldyn->total_steps+1-moldyn->avg_skip);
-	}
+	/* pressure (atom virials) */
+	moldyn->p=2.0*moldyn->ekin+moldyn->virial;
+	moldyn->p/=(3.0*moldyn->volume);
 
-	/* pressure from 'absolute coordinates' virial */
-	virial=&(moldyn->virial);
-	v=virial->xx+virial->yy+virial->zz;
-	moldyn->gp=2.0*moldyn->ekin+v;
+	/* pressure (absolute coordinates) */
+	moldyn->gp=2.0*moldyn->ekin+moldyn->gv;
 	moldyn->gp/=(3.0*moldyn->volume);
-	if(moldyn->total_steps>=moldyn->avg_skip) {
-		moldyn->gp_sum+=moldyn->gp;
-		moldyn->gp_avg=moldyn->gp_sum/
-		               (moldyn->total_steps+1-moldyn->avg_skip);
-	}
 
 	return moldyn->p;
 }
@@ -861,31 +859,39 @@ int average_and_fluctuation_calc(t_moldyn *moldyn) {
 	if(moldyn->total_steps<moldyn->avg_skip)
 		return 0;
 
+	int denom=moldyn->total_steps+1-moldyn->avg_skip;
+
 	/* assume up to date energies, temperature, pressure etc */
 
 	/* kinetic energy */
 	moldyn->k_sum+=moldyn->ekin;
 	moldyn->k2_sum+=(moldyn->ekin*moldyn->ekin);
-	moldyn->k_avg=moldyn->k_sum/(moldyn->total_steps+1-moldyn->avg_skip);
-	moldyn->k2_avg=moldyn->k2_sum/(moldyn->total_steps+1-moldyn->avg_skip);
+	moldyn->k_avg=moldyn->k_sum/denom;
+	moldyn->k2_avg=moldyn->k2_sum/denom;
 	moldyn->dk2_avg=moldyn->k2_avg-(moldyn->k_avg*moldyn->k_avg);
 
 	/* potential energy */
 	moldyn->v_sum+=moldyn->energy;
 	moldyn->v2_sum+=(moldyn->energy*moldyn->energy);
-	moldyn->v_avg=moldyn->v_sum/(moldyn->total_steps+1-moldyn->avg_skip);
-	moldyn->v2_avg=moldyn->v2_sum/(moldyn->total_steps+1-moldyn->avg_skip);
+	moldyn->v_avg=moldyn->v_sum/denom;
+	moldyn->v2_avg=moldyn->v2_sum/denom;
 	moldyn->dv2_avg=moldyn->v2_avg-(moldyn->v_avg*moldyn->v_avg);
 
 	/* temperature */
 	moldyn->t_sum+=moldyn->t;
-	moldyn->t_avg=moldyn->t_sum/(moldyn->total_steps+1-moldyn->avg_skip);
+	moldyn->t_avg=moldyn->t_sum/denom;
 
 	/* virial */
-	
+	moldyn->virial_sum+=moldyn->virial;
+	moldyn->virial_avg=moldyn->virial_sum/denom;
+	moldyn->gv_sum+=moldyn->gv;
+	moldyn->gv_avg=moldyn->gv_sum/denom;
 
 	/* pressure */
-
+	moldyn->p_sum+=moldyn->p;
+	moldyn->p_avg=moldyn->p_sum/denom;
+	moldyn->gp_sum+=moldyn->gp;
+	moldyn->gp_avg=moldyn->gp_sum/denom;
 
 	return 0;
 }
@@ -1402,6 +1408,7 @@ return 0;
 		/* calculate kinetic energy, temperature and pressure */
 		e_kin_calc(moldyn);
 		temperature_calc(moldyn);
+		virial_sum(moldyn);
 		pressure_calc(moldyn);
 		average_and_fluctuation_calc(moldyn);
 
@@ -1467,14 +1474,12 @@ return 0;
 
 		/* display progress */
 		if(!(i%10)) {
-			printf("\rsched: %d, steps: %d, T: %f, P: %f %f V: %f",
-			       sched->count,i,
-			       moldyn->t_avg,
-			       //moldyn->p_avg/BAR,
-			       moldyn->p/BAR,
-			       moldyn->gp_avg/BAR,
-			       moldyn->volume);
-			fflush(stdout);
+	printf("\rsched:%d, steps:%d, T:%3.1f/%3.1f P:%4.1f/%4.1f V:%6.1f",
+	       sched->count,i,
+	       moldyn->t,moldyn->t_avg,
+	       moldyn->p_avg/BAR,moldyn->p/BAR,
+	       moldyn->volume);
+	fflush(stdout);
 		}
 
 		/* increase absolute time */
@@ -1569,7 +1574,7 @@ int potential_force_calc(t_moldyn *moldyn) {
 	moldyn->energy=0.0;
 
 	/* reset global virial */
-	memset(&(moldyn->virial),0,sizeof(t_virial));
+	memset(&(moldyn->gvir),0,sizeof(t_virial));
 
 	/* reset force, site energy and virial of every atom */
 	for(i=0;i<count;i++) {
@@ -1795,12 +1800,12 @@ int potential_force_calc(t_moldyn *moldyn) {
 
 	/* calculate global virial */
 	for(i=0;i<count;i++) {
-		moldyn->virial.xx+=moldyn->atom[i].r.x*moldyn->atom[i].f.x;
-		moldyn->virial.yy+=moldyn->atom[i].r.y*moldyn->atom[i].f.y;
-		moldyn->virial.zz+=moldyn->atom[i].r.z*moldyn->atom[i].f.z;
-		moldyn->virial.xy+=moldyn->atom[i].r.y*moldyn->atom[i].f.x;
-		moldyn->virial.xz+=moldyn->atom[i].r.z*moldyn->atom[i].f.x;
-		moldyn->virial.yz+=moldyn->atom[i].r.z*moldyn->atom[i].f.y;
+		moldyn->gvir.xx+=moldyn->atom[i].r.x*moldyn->atom[i].f.x;
+		moldyn->gvir.yy+=moldyn->atom[i].r.y*moldyn->atom[i].f.y;
+		moldyn->gvir.zz+=moldyn->atom[i].r.z*moldyn->atom[i].f.z;
+		moldyn->gvir.xy+=moldyn->atom[i].r.y*moldyn->atom[i].f.x;
+		moldyn->gvir.xz+=moldyn->atom[i].r.z*moldyn->atom[i].f.x;
+		moldyn->gvir.yz+=moldyn->atom[i].r.z*moldyn->atom[i].f.y;
 	}
 
 	return 0;
diff --git a/moldyn.h b/moldyn.h
index 212db14..51ad482 100644
--- a/moldyn.h
+++ b/moldyn.h
@@ -109,18 +109,24 @@ typedef struct s_moldyn {
 	double t_sum;		/* sum over all t */
 	double t_avg;		/* average value of t */
 
-	t_virial virial;	/* global virial (absolute coordinates) */
+	t_virial gvir;		/* global virial (absolute coordinates) */
+	double gv;
+	double gv_sum;
+	double gv_avg;
+
 	double gp;		/* pressure computed from global virial */
 	double gp_sum;		/* sum over all gp */
 	double gp_avg;		/* average value of gp */
 
-	double virial_avg;	/* average of virial */
+	double virial;		/* actual virial */
 	double virial_sum;	/* sum over all calculated virials */
+	double virial_avg;	/* average of virial */
 
 	double p_ref;		/* reference pressure */
 	double p;		/* actual pressure (computed by virial) */
 	double p_sum;		/* sum over all p */
 	double p_avg;		/* average value of p */
+
 	t_3dvec tp;		/* thermodynamic pressure dU/dV */
 	double dv;		/* dV for thermodynamic pressure calc */
 
@@ -416,6 +422,7 @@ double total_mass_calc(t_moldyn *moldyn);
 double temperature_calc(t_moldyn *moldyn);
 double get_temperature(t_moldyn *moldyn);
 int scale_velocity(t_moldyn *moldyn,u8 equi_init);
+double virial_sum(t_moldyn *moldyn);
 double pressure_calc(t_moldyn *moldyn);
 int energy_fluctuation_calc(t_moldyn *moldyn);
 int get_heat_capacity(t_moldyn *moldyn);
diff --git a/potentials/albe.c b/potentials/albe.c
index 338fb03..c0a5fe4 100644
--- a/potentials/albe.c
+++ b/potentials/albe.c
@@ -380,13 +380,13 @@ int albe_mult_3bp_k2(t_moldyn *moldyn,
 
 	/* cos_theta derivatives wrt i,j,k */
 	dijdik_inv=1.0/(d_ij*d_ik);
-	v3_scale(&dcosdrj,&dist_ik,dijdik_inv);
+	v3_scale(&dcosdrj,&dist_ik,dijdik_inv);		// j
 	v3_scale(&tmp,&dist_ij,-cos_theta/d_ij2);
 	v3_add(&dcosdrj,&dcosdrj,&tmp);
-	v3_scale(&dcosdrk,&dist_ij,dijdik_inv);
+	v3_scale(&dcosdrk,&dist_ij,dijdik_inv);		// k
 	v3_scale(&tmp,&dist_ik,-cos_theta/d_ik2);
 	v3_add(&dcosdrk,&dcosdrk,&tmp);
-	v3_add(&dcosdri,&dcosdrj,&dcosdrk);
+	v3_add(&dcosdri,&dcosdrj,&dcosdrk);		// i
 	v3_scale(&dcosdri,&dcosdri,-1.0);
 
 	/* f_c_ik * dg, df_c_ik * g */
@@ -428,8 +428,8 @@ int albe_mult_3bp_k2(t_moldyn *moldyn,
 #endif
 
 	/* virial */
-	//v3_scale(&force,&force,-1.0);
-	//virial_calc(ai,&force,&dist_ij);
+	v3_scale(&force,&force,-1.0);
+	virial_calc(ai,&force,&dist_ij);
 
 	/* derivative wrt k */
 	v3_scale(&force,&dist_ik,-1.0*dfcg); // dri rik = - drk rik
@@ -449,7 +449,7 @@ int albe_mult_3bp_k2(t_moldyn *moldyn,
 #endif
 
 	/* virial */
-	//v3_scale(&force,&force,-1.0);
+	v3_scale(&force,&force,-1.0);
 	virial_calc(ai,&force,&dist_ik);
 	
 	/* increase k counter */
diff --git a/sic.c b/sic.c
index f8e6ce1..ba7de3d 100644
--- a/sic.c
+++ b/sic.c
@@ -289,7 +289,7 @@ int main(int argc,char **argv) {
 	set_pressure(&md,BAR);
 
 	/* set amount of steps to skip before average calc */
-	set_mean_skip(&md,1000);
+	set_avg_skip(&md,1000);
 
 	/* set p/t scaling */
 	//set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100.0);