X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=blobdiff_plain;ds=sidebyside;f=moldyn.c;h=a4fef49f1f6f7d1a431e584d56a8d7c3c815038d;hb=98f5c05d17d1077aaca379e755bf36f5d8f61776;hp=82ae543c073457a47372253f6c238f76d1bfe6b5;hpb=0d1dfb1e5027d215fced8ca306dd658f692a2a44;p=physik%2Fposic.git

diff --git a/moldyn.c b/moldyn.c
index 82ae543..a4fef49 100644
--- a/moldyn.c
+++ b/moldyn.c
@@ -30,101 +30,6 @@
 #include "potentials/tersoff.h"
 #endif
 
-
-/*
- * global variables, pse and atom colors (only needed here)
- */ 
-
-static char *pse_name[]={
-	"*",
-	"H",
-	"He",
-	"Li",
-	"Be",
-	"B",
-	"C",
-	"N",
-	"O",
-	"F",
-	"Ne",
-	"Na",
-	"Mg",
-	"Al",
-	"Si",
-	"P",
-	"S",
-	"Cl",
-	"Ar",
-};
-
-static char *pse_col[]={
-	"*",
-	"White",
-	"He",
-	"Li",
-	"Be",
-	"B",
-	"Gray",
-	"N",
-	"Blue",
-	"F",
-	"Ne",
-	"Na",
-	"Mg",
-	"Al",
-	"Yellow",
-	"P",
-	"S",
-	"Cl",
-	"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
  */
@@ -208,7 +113,7 @@ int set_p_scale(t_moldyn *moldyn,u8 ptype,double ptc) {
 	moldyn->pt_scale|=ptype;
 	moldyn->p_tc=ptc;
 
-	printf("[moldyn] p/t scaling:\n");
+	printf("[moldyn] p scaling:\n");
 
 	printf("  p: %s",ptype?"yes":"no ");
 	if(ptype)
@@ -224,7 +129,7 @@ int set_t_scale(t_moldyn *moldyn,u8 ttype,double ttc) {
 	moldyn->pt_scale|=ttype;
 	moldyn->t_tc=ttc;
 
-	printf("[moldyn] p/t scaling:\n");
+	printf("[moldyn] t scaling:\n");
 
 	printf("  t: %s",ttype?"yes":"no ");
 	if(ttype)
@@ -1674,8 +1579,9 @@ int moldyn_integrate(t_moldyn *moldyn) {
 		printf("[moldyn] WARNING: forces too high / tau too small!\n");
 
 	/* zero absolute time */
-	moldyn->time=0.0;
-	moldyn->total_steps=0;
+	// should have right values!
+	//moldyn->time=0.0;
+	//moldyn->total_steps=0;
 
 	/* debugging, ignore */
 	moldyn->debug=0;
@@ -2681,8 +2587,6 @@ int bond_analyze_process(t_moldyn *moldyn,t_atom *itom,t_atom *jtom,
 	if(moldyn->check_2b_bond(moldyn,itom,jtom,bc)==FALSE)
 		return 0;
 
-	d=sqrt(d);
-
 	/* now count this bonding ... */
 	ba=data;