X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=blobdiff_plain;f=mdrun.h;h=acd233184cae2c04dafc7562299dd5b92e31dfdd;hb=c2697c8b6f808b7edef2f9e2ceded0aa65374168;hp=d065d5767faa6e9517a25146e7ba1d77bdd1a214;hpb=d1c8623aedde670da01eb2e85cf36d0b2a7c340f;p=physik%2Fposic.git diff --git a/mdrun.h b/mdrun.h index d065d57..acd2331 100644 --- a/mdrun.h +++ b/mdrun.h @@ -43,10 +43,11 @@ typedef struct s_stage { #define STAGE_DISPLACE_ATOM 0x00 #define STAGE_INSERT_ATOMS 0x01 -#define STAGE_CONTINUE 0x02 -#define STAGE_ANNEAL 0x03 -#define STAGE_CHAATTR 0x04 -#define STAGE_CHSATTR 0x05 +#define STAGE_INSERT_MIXED_ATOMS 0x02 +#define STAGE_CONTINUE 0x03 +#define STAGE_ANNEAL 0x04 +#define STAGE_CHAATTR 0x05 +#define STAGE_CHSATTR 0x06 typedef struct s_mdrun { char cfile[128]; // config file @@ -119,6 +120,19 @@ typedef struct s_insert_atoms_params { u8 attr; } t_insert_atoms_params; +typedef struct s_insert_mixed_atoms_params { + int element1; + int element2; + int amount1; + int amount2; + u8 brand1; + u8 brand2; + u8 attr1; + u8 attr2; + double crmin; + double crmax; +} t_insert_mixed_atoms_params; + #define INS_TOTAL 0x01 #define INS_REGION 0x02 #define INS_POS 0x03