X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=moldyn.c;h=9db5cd9053fea64ce0cc5bd09cc667caa360bd4a;hb=9f6af2cd82a72451741b68ca333f94c6c1d2eec5;hp=d33de02efa776fa52dd3a10bbd5ca00d93ba7b4c;hpb=15b4727e1137600f8f46af027aefd2b5c7a56420;p=physik%2Fposic.git

diff --git a/moldyn.c b/moldyn.c
index d33de02..9db5cd9 100644
--- a/moldyn.c
+++ b/moldyn.c
@@ -19,6 +19,8 @@
 
 int moldyn_init(t_moldyn *moldyn,int argc,char **argv) {
 
+	printf("[moldyn] init\n");
+
 	memset(moldyn,0,sizeof(t_moldyn));
 
 	rand_init(&(moldyn->random),NULL,1);
@@ -30,6 +32,7 @@ int moldyn_init(t_moldyn *moldyn,int argc,char **argv) {
 int moldyn_shutdown(t_moldyn *moldyn) {
 
 	printf("[moldyn] shutdown\n");
+
 	moldyn_log_shutdown(moldyn);
 	link_cell_shutdown(moldyn);
 	rand_close(&(moldyn->random));
@@ -40,12 +43,16 @@ int moldyn_shutdown(t_moldyn *moldyn) {
 
 int set_int_alg(t_moldyn *moldyn,u8 algo) {
 
+	printf("[moldyn] integration algorithm: ");
+
 	switch(algo) {
 		case MOLDYN_INTEGRATE_VERLET:
 			moldyn->integrate=velocity_verlet;
+			printf("velocity verlet\n");
 			break;
 		default:
 			printf("unknown integration algorithm: %02x\n",algo);
+			printf("unknown\n");
 			return -1;
 	}
 
@@ -56,6 +63,8 @@ int set_cutoff(t_moldyn *moldyn,double cutoff) {
 
 	moldyn->cutoff=cutoff;
 
+	printf("[moldyn] cutoff [A]: %f\n",moldyn->cutoff);
+
 	return 0;
 }
 
@@ -63,6 +72,8 @@ int set_temperature(t_moldyn *moldyn,double t_ref) {
 
 	moldyn->t_ref=t_ref;
 
+	printf("[moldyn] temperature: %f\n",moldyn->t_ref);
+
 	return 0;
 }
 
@@ -70,6 +81,8 @@ int set_pressure(t_moldyn *moldyn,double p_ref) {
 
 	moldyn->p_ref=p_ref;
 
+	printf("[moldyn] pressure: %f\n",moldyn->p_ref);
+
 	return 0;
 }
 
@@ -79,6 +92,18 @@ int set_pt_scale(t_moldyn *moldyn,u8 ptype,double ptc,u8 ttype,double ttc) {
 	moldyn->t_tc=ttc;
 	moldyn->p_tc=ptc;
 
+	printf("[moldyn] p/t scaling:\n");
+
+	printf("  p: %s",ptype?"yes":"no ");
+	if(ptype)
+		printf(" | type: %02x | factor: %f",ptype,ptc);
+	printf("\n");
+
+	printf("  t: %s",ttype?"yes":"no ");
+	if(ttype)
+		printf(" | type: %02x | factor: %f",ttype,ttc);
+	printf("\n");
+
 	return 0;
 }
 
@@ -101,7 +126,7 @@ int set_dim(t_moldyn *moldyn,double x,double y,double z,u8 visualize) {
 	printf("  y: %f\n",moldyn->dim.y);
 	printf("  z: %f\n",moldyn->dim.z);
 	printf("  volume: %f\n",moldyn->volume);
-	printf("  visualize simulation box: %s\n",visualize?"on":"off");
+	printf("  visualize simulation box: %s\n",visualize?"yes":"no");
 
 	return 0;
 }
@@ -115,6 +140,8 @@ int set_nn_dist(t_moldyn *moldyn,double dist) {
 
 int set_pbc(t_moldyn *moldyn,u8 x,u8 y,u8 z) {
 
+	printf("[moldyn] periodic boundary conditions:\n");
+
 	if(x)
 		moldyn->status|=MOLDYN_STAT_PBX;
 
@@ -124,6 +151,10 @@ int set_pbc(t_moldyn *moldyn,u8 x,u8 y,u8 z) {
 	if(z)
 		moldyn->status|=MOLDYN_STAT_PBZ;
 
+	printf("  x: %s\n",x?"yes":"no");
+	printf("  y: %s\n",y?"yes":"no");
+	printf("  z: %s\n",z?"yes":"no");
+
 	return 0;
 }
 
@@ -171,6 +202,8 @@ int moldyn_set_log(t_moldyn *moldyn,u8 type,int timer) {
 	char filename[128];
 	int ret;
 
+	printf("[moldyn] set log: ");
+
 	switch(type) {
 		case LOG_TOTAL_ENERGY:
 			moldyn->ewrite=timer;
@@ -183,6 +216,7 @@ int moldyn_set_log(t_moldyn *moldyn,u8 type,int timer) {
 				return moldyn->efd;
 			}
 			dprintf(moldyn->efd,"# total energy log file\n");
+			printf("total energy (%d)\n",timer);
 			break;
 		case LOG_TOTAL_MOMENTUM:
 			moldyn->mwrite=timer;
@@ -195,9 +229,11 @@ int moldyn_set_log(t_moldyn *moldyn,u8 type,int timer) {
 				return moldyn->mfd;
 			}
 			dprintf(moldyn->efd,"# total momentum log file\n");
+			printf("total momentum (%d)\n",timer);
 			break;
 		case SAVE_STEP:
 			moldyn->swrite=timer;
+			printf("save file (%d)\n",timer);
 			break;
 		case VISUAL_STEP:
 			moldyn->vwrite=timer;
@@ -206,9 +242,10 @@ int moldyn_set_log(t_moldyn *moldyn,u8 type,int timer) {
 				printf("[moldyn] visual init failure\n");
 				return ret;
 			}
+			printf("visual file (%d)\n",timer);
 			break;
 		default:
-			printf("[moldyn] unknown log mechanism: %02x\n",type);
+			printf("unknown log type: %02x\n",type);
 			return -1;
 	}
 
@@ -429,6 +466,8 @@ int thermal_init(t_moldyn *moldyn,u8 equi_init) {
 	atom=moldyn->atom;
 	random=&(moldyn->random);
 
+	printf("[moldyn] thermal init (equi init: %s)\n",equi_init?"yes":"no");
+
 	/* gaussian distribution of velocities */
 	v3_zero(&p_total);
 	for(i=0;i<moldyn->count;i++) {
@@ -846,10 +885,14 @@ int moldyn_add_schedule(t_moldyn *moldyn,int runs,double tau) {
 	schedule->tau=ptr;
 	schedule->tau[count-1]=tau;
 
+	printf("[moldyn] schedule added:\n");
+	printf("  number: %d | runs: %d | tau: %f\n",count-1,runs,tau);
+	                               
+
 	return 0;
 }
 
-int moldyn_set_schedule_hook(t_moldyn *moldyn,void *hook,void *hook_params) {
+int moldyn_set_schedule_hook(t_moldyn *moldyn,set_hook hook,void *hook_params) {
 
 	moldyn->schedule.hook=hook;
 	moldyn->schedule.hook_params=hook_params;
@@ -912,6 +955,9 @@ int moldyn_integrate(t_moldyn *moldyn) {
 	/* debugging, ignore */
 	moldyn->debug=0;
 
+	/* tell the world */
+	printf("[moldyn] integration start, go get a coffee ...\n");
+
 	/* executing the schedule */
 	for(sched->count=0;sched->count<sched->total_sched;sched->count++) {
 
@@ -1199,9 +1245,9 @@ printf("\n\n");
 	for(i=0;i<count;i++)
 		moldyn->vt2-=v3_scalar_product(&(itom[i].r),&(itom[i].f));
 
-printf("compare: vt1: %f vt2: %f\n",moldyn->vt1,moldyn->vt2);
+//printf("compare: vt1: %f vt2: %f\n",moldyn->vt1,moldyn->vt2);
 
-pressure_calc(moldyn);
+//pressure_calc(moldyn);
 
 	return 0;
 }