cleaning + set hook function

[physik/posic.git] / moldyn.c

diff --git a/moldyn.c b/moldyn.c
index d33de02..9db5cd9 100644 (file)
--- 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;
 }