X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=moldyn.c;h=988b4671780d6fb68a8826c92390c2cedd2ff663;hb=d7f67c88195ab155f2737e57cc5e81973d3feb0c;hp=b52d51d4b790728b9e14f1fd38f48ebd41c8a7b2;hpb=61d24d027511c3e96b2f94558dc1b31c72725767;p=physik%2Fposic.git

diff --git a/moldyn.c b/moldyn.c
index b52d51d..988b467 100644
--- 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);