#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
*/
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)
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)
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;
if(moldyn->check_2b_bond(moldyn,itom,jtom,bc)==FALSE)
return 0;
- d=sqrt(d);
-
/* now count this bonding ... */
ba=data;