safety checkin

[physik/posic.git] / moldyn.c

diff --git a/moldyn.c b/moldyn.c
index b52d51d..988b467 100644 (file)
--- a/moldyn.c
+++ b/moldyn.c
@@ -79,6 +79,50 @@ static char *pse_col[]={
        "Ar",
 };
 
+static double *pse_mass[]={
+       0,
+       0,
+       0,
+       0,
+       0,
+       0,
+       M_C,
+       0,
+       0,
+       0,
+       0,
+       0,
+       0,
+       0,
+       M_SI,
+       0,
+       0,
+       0,
+       0,
+};
+
+static double *pse_lc[]={
+       0,
+       0,
+       0,
+       0,
+       0,
+       0,
+       LC_C,
+       0,
+       0,
+       0,
+       0,
+       0,
+       0,
+       0,
+       LC_SI,
+       0,
+       0,
+       0,
+       0,
+};
+
 /*
  * the moldyn functions
  */
@@ -156,6 +200,48 @@ int set_pressure(t_moldyn *moldyn,double p_ref) {
        return 0;
 }
 
+int set_p_scale(t_moldyn *moldyn,u8 ptype,double ptc) {
+
+       moldyn->pt_scalei&=(^(P_SCALE_MASK));
+       moldyn->pt_scale|=ptype;
+       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;
+}
+
+int set_t_scale(t_moldyn *moldyn,u8 ttype,double ttc) {
+
+       moldyn->pt_scalei&=(^(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);
+       printf("\n");
+
+       return 0;
+}
+
 int set_pt_scale(t_moldyn *moldyn,u8 ptype,double ptc,u8 ttype,double ttc) {
 
        moldyn->pt_scale=(ptype|ttype);