cleaning + set hook function

[physik/posic.git] / sic.c

diff --git a/sic.c b/sic.c
index e2e8626..a890270 100644 (file)
--- a/sic.c
+++ b/sic.c
@@ -11,6 +11,18 @@
 
 #include "posic.h"
 
+int hook(void *moldyn,void *hook_params) {
+
+       t_moldyn *md;
+
+       md=moldyn;
+
+       /* decrease temperature in every hook */
+       set_temperature(md,md->t_ref-100.0);
+
+       return 0;
+}
+
 int main(int argc,char **argv) {
 
        /* check argv */
@@ -27,25 +39,16 @@ int main(int argc,char **argv) {
        t_ho_params ho;
        t_tersoff_mult_params tp;
 
-       /* misc parameters */
-       double tau;
-
        /* testing location & velocity vector */
        t_3dvec r,v;
 
-       /* values */
-       tau=1.0e-15;    /* delta t = 1 fs */
-
        /* initialize moldyn */
-       printf("[sic] moldyn init\n");
        moldyn_init(&md,argc,argv);
 
        /* choose integration algorithm */
-       printf("[sic] setting integration algorithm\n");
        set_int_alg(&md,MOLDYN_INTEGRATE_VERLET);
 
        /* choose potential */
-       printf("[sic] selecting potential\n");
        //set_potential1b(&md,tersoff_mult_1bp,&tp);
        //set_potential2b(&md,tersoff_mult_2bp,&tp);
        //set_potential2b_post(&md,tersoff_mult_post_2bp,&tp);
@@ -54,9 +57,8 @@ int main(int argc,char **argv) {
        //set_potential2b(&md,harmonic_oscillator,&ho);
 
        /* cutoff radius */
-       printf("[sic] setting cutoff radius\n");
        //set_cutoff(&md,TM_S_SI);
-       set_cutoff(&md,3*LC_SI);
+       set_cutoff(&md,2*LC_SI);
 
        /*
         * potential parameters
@@ -105,19 +107,16 @@ int main(int argc,char **argv) {
        tersoff_mult_complete_params(&tp);
 
        /* set (initial) dimensions of simulation volume */
-       printf("[sic] setting dimensions\n");
-       set_dim(&md,10*LC_SI,10*LC_SI,10*LC_SI,TRUE);
+       set_dim(&md,6*LC_SI,6*LC_SI,6*LC_SI,TRUE);
 
        /* set periodic boundary conditions in all directions */
-       printf("[sic] setting periodic boundary conditions\n");
        set_pbc(&md,TRUE,TRUE,TRUE);
 
        /* create the lattice / place atoms */
-       printf("[sic] creating atoms\n");
        create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
        //               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
                       ATOM_ATTR_2BP|ATOM_ATTR_HB,
-                      0,10,10,10);
+                      0,6,6,6);
        moldyn_bc_check(&md);
 
        /* testing configuration */
@@ -141,7 +140,6 @@ int main(int argc,char **argv) {
        set_nn_dist(&md,0.25*sqrt(3.0)*LC_SI); /* diamond ! */
 
        /* set temperature */
-       printf("[sic] setting temperature -> %f\n",273+atof(argv[2]));
        //set_temperature(&md,273.0+1410.0);
        //set_temperature(&md,273.0+450.0);
        //set_temperature(&md,273.0);
@@ -150,42 +148,43 @@ int main(int argc,char **argv) {
        set_temperature(&md,atof(argv[2])+273.0);
 
        /* set pressure */
-       printf("[sic] setting pressure\n");
        set_pressure(&md,ATM);
 
        /* set p/t scaling */
-       printf("[sic] set p/t scaling\n");
        //set_pt_scale(&md,P_SCALE_BERENDSEN,100.0,
        //                 T_SCALE_BERENDSEN,100.0);
-       //set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100.0);
+       set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100.0);
        //set_pt_scale(&md,P_SCALE_BERENDSEN,100.0,0,0);
        
        /* initial thermal fluctuations of particles (in equilibrium) */
-       printf("[sic] thermal init\n");
        thermal_init(&md,TRUE);
 
        /* create the simulation schedule */
-       printf("[sic] adding schedule\n");
-       moldyn_add_schedule(&md,10001,1.0);
+       moldyn_add_schedule(&md,100,1.0);
+       moldyn_add_schedule(&md,100,1.0);
+       moldyn_add_schedule(&md,100,1.0);
+       moldyn_add_schedule(&md,100,1.0);
+       moldyn_add_schedule(&md,100,1.0);
+       moldyn_add_schedule(&md,100,1.0);
+       moldyn_add_schedule(&md,100,1.0);
+       moldyn_add_schedule(&md,100,1.0);
+
+       /* schedule hook function */
+       moldyn_set_schedule_hook(&md,&hook,NULL);
 
        /* activate logging */
-       printf("[sic] activate logging\n");
        moldyn_set_log_dir(&md,argv[1]);
-       moldyn_set_log(&md,LOG_TOTAL_ENERGY,10);
-       moldyn_set_log(&md,VISUAL_STEP,100);
+       moldyn_set_log(&md,LOG_TOTAL_ENERGY,1);
+       moldyn_set_log(&md,VISUAL_STEP,10);
 
        /*
         * let's do the actual md algorithm now
         *
         * integration of newtons equations
         */
-
-       printf("[sic] integration start, go get a coffee ...\n");
        moldyn_integrate(&md);
 
        /* close */
-
-       printf("[sic] shutdown\n");
        moldyn_shutdown(&md);
        
        return 0;