From: hackbard Date: Thu, 8 Jan 2009 16:50:44 +0000 (+0100) Subject: implemented sphere insertion X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=commitdiff_plain;h=c8a82a10a403a5e8efc9e83ee36f5d6d35ab639e;p=physik%2Fposic.git implemented sphere insertion --- diff --git a/mdrun.c b/mdrun.c index 07333ab..34807e7 100644 --- a/mdrun.c +++ b/mdrun.c @@ -550,19 +550,32 @@ int mdrun_parse_config(t_mdrun *mdrun) { iap.z0=atof(word[10]); break; case 'r': - if(word[8][0]=='t') { + switch(word[8][0]) { + + case 't': iap.type=INS_TOTAL; iap.cr=atof(word[9]); - } - else { - iap.type=INS_REGION; - iap.x0=atof(word[8]); - iap.y0=atof(word[9]); - iap.z0=atof(word[10]); - iap.x1=atof(word[11]); - iap.y1=atof(word[12]); - iap.z1=atof(word[13]); - iap.cr=atof(word[14]); + break; + case 'r': + iap.type=INS_RECT; + iap.x0=atof(word[9]); + iap.y0=atof(word[10]); + iap.z0=atof(word[11]); + iap.x1=atof(word[12]); + iap.y1=atof(word[13]); + iap.z1=atof(word[14]); + iap.cr=atof(word[15]); + break; + case 's': + iap.type=INS_SPHERE; + iap.x0=atof(word[9]); + iap.y0=atof(word[10]); + iap.z0=atof(word[11]); + iap.x1=atof(word[12]); + iap.cr=atof(word[13]); + break; + default: + break; } default: break; @@ -765,7 +778,7 @@ int insert_atoms(t_moldyn *moldyn,t_mdrun *mdrun) { z0=-z/2.0; cr_check=TRUE; break; - case INS_REGION: + case INS_RECT: x=iap->x1-iap->x0; x0=iap->x0; y=iap->y1-iap->y0; @@ -774,6 +787,15 @@ int insert_atoms(t_moldyn *moldyn,t_mdrun *mdrun) { z0=iap->z0; cr_check=TRUE; break; + case INS_SPHERE: + x=2.0*iap->x1; + x0=iap->x0-iap->x1; + y=x; + y0=iap->y0-iap->x1; + z=x; + z0=iap->z0-iap->x1; + cr_check=TRUE; + break; case INS_POS: x0=iap->x0; y0=iap->y0; @@ -825,6 +847,14 @@ int insert_atoms(t_moldyn *moldyn,t_mdrun *mdrun) { dmin=d; } } + if(iap->type==INS_SPHERE) { + if((r.x-iap->x0)*(r.x-iap->x0)+ + (r.y-iap->y0)*(r.y-iap->y0)+ + (r.z-iap->z0)*(r.z-iap->z0)> + (iap->x1*iap->x1)) { + run=1; + } + } } add_atom(moldyn,iap->element, iap->brand,iap->attr,&r,&v); diff --git a/mdrun.h b/mdrun.h index fad1f62..3f2c6ec 100644 --- a/mdrun.h +++ b/mdrun.h @@ -134,8 +134,9 @@ typedef struct s_insert_mixed_atoms_params { } t_insert_mixed_atoms_params; #define INS_TOTAL 0x01 -#define INS_REGION 0x02 -#define INS_POS 0x03 +#define INS_RECT 0x02 +#define INS_SPHERE 0x03 +#define INS_POS 0x04 typedef struct s_continue_params { int runs;