From: hackbard Date: Thu, 21 Aug 2008 11:37:28 +0000 (+0200) Subject: added set_temp and set_timestep stages X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=commitdiff_plain;h=55cd4d049604f2cf1d0fff095e6bcd13ec25780f;p=physik%2Fposic.git added set_temp and set_timestep stages --- diff --git a/mdrun.c b/mdrun.c index af8a352..b5abe87 100644 --- a/mdrun.c +++ b/mdrun.c @@ -111,6 +111,12 @@ int add_stage(t_mdrun *mdrun,u8 type,void *params) { case STAGE_CHSATTR: psize=sizeof(t_chsattr_params); break; + case STAGE_SET_TEMP: + psize=sizeof(t_set_temp_params); + break; + case STAGE_SET_TIMESTEP: + psize=sizeof(t_set_timestep_params); + break; default: printf("%s unknown stage type: %02x\n",ME,type); return -1; @@ -155,6 +161,8 @@ int mdrun_parse_config(t_mdrun *mdrun) { t_anneal_params ap; t_chaattr_params cap; t_chsattr_params csp; + t_set_temp_params stp; + t_set_timestep_params stsp; /* open config file */ fd=open(mdrun->cfile,O_RDONLY); @@ -184,6 +192,8 @@ int mdrun_parse_config(t_mdrun *mdrun) { memset(&ap,0,sizeof(t_anneal_params)); memset(&cap,0,sizeof(t_chaattr_params)); memset(&csp,0,sizeof(t_chsattr_params)); + memset(&stp,0,sizeof(t_set_temp_params)); + memset(&stsp,0,sizeof(t_set_timestep_params)); // get command + args wcnt=0; @@ -509,6 +519,21 @@ int mdrun_parse_config(t_mdrun *mdrun) { ap.dt=atof(word[3]); add_stage(mdrun,STAGE_ANNEAL,&ap); } + else if(!strncmp(word[1],"set_temp",8)) { + if(word[2][0]=='c') { + stp.type=SET_TEMP_CURRENT; + stp.val=0.0; + } + else { + stp.type=SET_TEMP_VALUE; + stp.val=atof(word[2]); + } + add_stage(mdrun,STAGE_SET_TEMP,&stp); + } + else if(!strncmp(word[1],"set_timestep",12)) { + stsp.tau=atof(word[2]); + add_stage(mdrun,STAGE_SET_TIMESTEP,&stsp); + } else { printf("%s unknown stage type: %s\n", ME,word[1]); @@ -836,7 +861,6 @@ int chaatr(t_moldyn *moldyn,t_mdrun *mdrun) { } atom->attr=cap->attr; } - printf(" atom attributes: %02x\n\n",cap->attr); return 0; } @@ -898,13 +922,14 @@ int mdrun_hook(void *ptr1,void *ptr2) { t_stage *stage; t_list *sl; int steps; - double tau; u8 change_stage; t_insert_atoms_params *iap; t_insert_mixed_atoms_params *imp; t_continue_params *cp; t_anneal_params *ap; + t_set_temp_params *stp; + t_set_timestep_params *stsp; moldyn=ptr1; mdrun=ptr2; @@ -920,9 +945,8 @@ int mdrun_hook(void *ptr1,void *ptr2) { /* get stage description */ stage=sl->current->data; - /* default steps and tau values */ + /* steps in next schedule */ steps=mdrun->relax_steps; - tau=mdrun->timestep; /* check whether relaxation steps are necessary */ if((check_pressure(moldyn,mdrun)==TRUE)&\ @@ -984,15 +1008,32 @@ int mdrun_hook(void *ptr1,void *ptr2) { ap->count+=1; break; case STAGE_CHAATTR: - stage_print(" -> chaattr\n\n"); + stage_print(" -> change atom attributes\n\n"); chaatr(moldyn,mdrun); change_stage=TRUE; break; case STAGE_CHSATTR: - stage_print(" -> chsattr\n\n"); + stage_print(" -> change sys attributes\n\n"); chsattr(moldyn,mdrun); change_stage=TRUE; break; + case STAGE_SET_TEMP: + stage_print(" -> set temperature\n\n"); + stp=stage->params; + if(stp->type&SET_TEMP_CURRENT) { + set_temperature(moldyn,moldyn->t_avg); + } + else { + set_temperature(moldyn,stp->val); + } + change_stage=TRUE; + break; + case STAGE_SET_TIMESTEP: + stage_print(" -> set timestep\n\n"); + stsp=stage->params; + mdrun->timestep=stsp->tau; + change_stage=TRUE; + break; default: printf("%s unknwon stage type\n",ME); break; @@ -1009,7 +1050,6 @@ int mdrun_hook(void *ptr1,void *ptr2) { return 0; } steps=0; - tau=mdrun->timestep; } } @@ -1022,7 +1062,7 @@ int mdrun_hook(void *ptr1,void *ptr2) { } /* continue simulation */ - moldyn_add_schedule(moldyn,steps,tau); + moldyn_add_schedule(moldyn,steps,mdrun->timestep); return 0; } diff --git a/mdrun.h b/mdrun.h index acd2331..9030072 100644 --- a/mdrun.h +++ b/mdrun.h @@ -48,6 +48,8 @@ typedef struct s_stage { #define STAGE_ANNEAL 0x04 #define STAGE_CHAATTR 0x05 #define STAGE_CHSATTR 0x06 +#define STAGE_SET_TEMP 0x07 +#define STAGE_SET_TIMESTEP 0x08 typedef struct s_mdrun { char cfile[128]; // config file @@ -176,6 +178,18 @@ typedef struct s_chsattr_params { #define CHSATTR_AVGRST 0x10 #define CHSATTR_RSTEPS 0x20 +typedef struct s_set_temp_params { + u8 type; + double val; +} t_set_temp_params; + +#define SET_TEMP_CURRENT 0x01 +#define SET_TEMP_VALUE 0x02 + +typedef struct s_set_timestep_params { + double tau; +} t_set_timestep_params; + /* * function prototypes */