safety checkin before mensa

[physik/posic.git] / moldyn.c

diff --git a/moldyn.c b/moldyn.c
index 988b467..6fa9df2 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);
@@ -1643,6 +1635,7 @@ int moldyn_integrate(t_moldyn *moldyn) {
        atom=moldyn->atom;
 
        /* initialize linked cell method */
+printf(" hier soll es sein\n");
        link_cell_init(moldyn,VERBOSE);
 
        /* logging & visualization */
@@ -2423,6 +2416,8 @@ int process_2b_bonds(t_moldyn *moldyn,void *data,
 
        lc=&(moldyn->lc);
 
+       /* only init link cell if it doesn't exist! */
+       HIER WEITER
        link_cell_init(moldyn,VERBOSE);
 
        itom=moldyn->atom;