safety ci

[physik/posic.git] / sic.c

diff --git a/sic.c b/sic.c
index 0d3b798..7ab3dc9 100644 (file)
--- a/sic.c
+++ b/sic.c
@@ -8,13 +8,18 @@
 #include <math.h>
  
 #include "moldyn.h"
-#include "math/math.h"
-#include "init/init.h"
-#include "visual/visual.h"
 
 #include "posic.h"
 
 int main(int argc,char **argv) {
+
+       /* check argv */
+       if(argc!=2) {
+               printf("[sic] error: arg1 (vis/log/save location) ");
+               printf("must be given!\n");
+               return -1;
+       }
+
        /* main moldyn structure */
        t_moldyn md;
 
@@ -27,7 +32,7 @@ int main(int argc,char **argv) {
        double tau;
 
        /* testing location & velocity vector */
-       t_3dvec r,v;
+       //t_3dvec r,v;
 
        /* values */
        tau=1.0e-15;    /* delta t = 1 fs */
@@ -111,28 +116,41 @@ int main(int argc,char **argv) {
        create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
                       ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
                       0,5,5,5);
+       moldyn_bc_check(&md);
 
        /* testing configuration */
-       //r.x=-0.55*0.25*sqrt(3.0)*LC_SI;       v.x=0;
-       //r.y=0;                        v.y=0;
-       //r.z=0;                        v.z=0;
-       //add_atom(&md,SI,M_SI,0,ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,&r,&v);
-       //r.x=+0.55*0.25*sqrt(3.0)*LC_SI;       v.x=0;
-       //r.y=0;                        v.y=0;
-       //r.z=0;                        v.z=0;
-       //add_atom(&md,SI,M_SI,0,ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,&r,&v);
+       //r.x=2.45/2;   v.x=0;
+       //r.y=0;                v.y=0;
+       //r.z=0;                v.z=0;
+       //add_atom(&md,SI,M_SI,0,
+       //           ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+       //           &r,&v);
+       //r.x=-2.45/2;  v.x=0;
+       //r.y=0;                v.y=0;
+       //r.z=0;                v.z=0;
+       //add_atom(&md,SI,M_SI,0,
+       //           ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+       //           &r,&v);
 
        /* setting a nearest neighbour distance for the moldyn checks */
        set_nn_dist(&md,0.25*sqrt(3.0)*LC_SI); /* diamond ! */
 
        /* set temperature */
        printf("[sic] setting temperature\n");
-       //set_temperature(&md,273.0+450.0);
-       set_temperature(&md,0.0);
+       //set_temperature(&md,273.0+1410.0);
+       set_temperature(&md,273.0+450.0);
+       //set_temperature(&md,273.0);
+       //set_temperature(&md,1.0);
+       //set_temperature(&md,0.0);
+
+       /* 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,0,0,T_SCALE_BERENDSEN,100*tau);
+       //set_pt_scale(&md,P_SCALE_BERENDSEN,100.0,
+       //                 T_SCALE_BERENDSEN,100.0);
        
        /* initial thermal fluctuations of particles (in equilibrium) */
        printf("[sic] thermal init\n");
@@ -140,12 +158,13 @@ int main(int argc,char **argv) {
 
        /* create the simulation schedule */
        printf("[sic] adding schedule\n");
-       moldyn_add_schedule(&md,100,1.0e-15);
+       moldyn_add_schedule(&md,30001,1.0);
 
        /* activate logging */
        printf("[sic] activate logging\n");
-       moldyn_set_log(&md,LOG_TOTAL_ENERGY,"saves/test-energy",1);
-       moldyn_set_log(&md,VISUAL_STEP,"saves/test-visual",1);
+       moldyn_set_log_dir(&md,argv[1]);
+       moldyn_set_log(&md,LOG_TOTAL_ENERGY,200);
+       moldyn_set_log(&md,VISUAL_STEP,200);
 
        /*
         * let's do the actual md algorithm now