unstable but might run ...

[physik/posic.git] / moldyn.c

diff --git a/moldyn.c b/moldyn.c
index 988b467..82ae543 100644 (file)
--- a/moldyn.c
+++ b/moldyn.c
@@ -79,7 +79,8 @@ static char *pse_col[]={
        "Ar",
 };
 
-static double *pse_mass[]={
+/*
+static double pse_mass[]={
        0,
        0,
        0,
@@ -101,7 +102,7 @@ static double *pse_mass[]={
        0,
 };
 
-static double *pse_lc[]={
+static double pse_lc[]={
        0,
        0,
        0,
@@ -122,6 +123,7 @@ static double *pse_lc[]={
        0,
        0,
 };
+*/
 
 /*
  * the moldyn functions
@@ -202,7 +204,7 @@ int set_pressure(t_moldyn *moldyn,double p_ref) {
 
 int set_p_scale(t_moldyn *moldyn,u8 ptype,double ptc) {
 
-       moldyn->pt_scalei&=(^(P_SCALE_MASK));
+       moldyn->pt_scale&=(~(P_SCALE_MASK));
        moldyn->pt_scale|=ptype;
        moldyn->p_tc=ptc;
 
@@ -213,27 +215,17 @@ int set_p_scale(t_moldyn *moldyn,u8 ptype,double ptc) {
                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;
 }
 
 int set_t_scale(t_moldyn *moldyn,u8 ttype,double ttc) {
 
-       moldyn->pt_scalei&=(^(T_SCALE_MASK));
+       moldyn->pt_scale&=(~(T_SCALE_MASK));
        moldyn->pt_scale|=ttype;
        moldyn->t_tc=ttc;
 
        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);
@@ -582,6 +574,7 @@ int create_lattice(t_moldyn *moldyn,u8 type,double lc,int element,double mass,
        t_3dvec orig;
        void *ptr;
        t_atom *atom;
+       char name[16];
 
        new=a*b*c;
        count=moldyn->count;
@@ -616,18 +609,21 @@ int create_lattice(t_moldyn *moldyn,u8 type,double lc,int element,double mass,
                case CUBIC:
                        set_nn_dist(moldyn,lc);
                        ret=cubic_init(a,b,c,lc,atom,&orig);
+                       strcpy(name,"cubic");
                        break;
                case FCC:
                        if(!origin)
                                v3_scale(&orig,&orig,0.5);
                        set_nn_dist(moldyn,0.5*sqrt(2.0)*lc);
                        ret=fcc_init(a,b,c,lc,atom,&orig);
+                       strcpy(name,"fcc");
                        break;
                case DIAMOND:
                        if(!origin)
                                v3_scale(&orig,&orig,0.25);
                        set_nn_dist(moldyn,0.25*sqrt(3.0)*lc);
                        ret=diamond_init(a,b,c,lc,atom,&orig);
+                       strcpy(name,"diamond");
                        break;
                default:
                        printf("unknown lattice type (%02x)\n",type);
@@ -644,7 +640,7 @@ int create_lattice(t_moldyn *moldyn,u8 type,double lc,int element,double mass,
        }
 
        moldyn->count+=new;
-       printf("[moldyn] created lattice with %d atoms\n",new);
+       printf("[moldyn] created %s lattice with %d atoms\n",name,new);
 
        for(ret=0;ret<new;ret++) {
                atom[ret].element=element;
@@ -1711,7 +1707,11 @@ int moldyn_integrate(t_moldyn *moldyn) {
                temperature_calc(moldyn);
                virial_sum(moldyn);
                pressure_calc(moldyn);
-               //thermodynamic_pressure_calc(moldyn);
+               /*
+               thermodynamic_pressure_calc(moldyn);
+               printf("\n\nDEBUG: numeric pressure calc: %f\n\n",
+                      moldyn->tp/BAR);
+               */
 
                /* calculate fluctuations + averages */
                average_and_fluctuation_calc(moldyn);
@@ -2422,9 +2422,6 @@ int process_2b_bonds(t_moldyn *moldyn,void *data,
        t_list *this;
 
        lc=&(moldyn->lc);
-
-       link_cell_init(moldyn,VERBOSE);
-
        itom=moldyn->atom;
        
        for(i=0;i<moldyn->count;i++) {