X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=mdrun.c;h=dd8679eb806f6af6ec433d5a646a055f71b55be5;hb=21a29b60a222f81c311d0a3b85ccafa92c8b1279;hp=1368880b7c62cde2eb66761bf726c962751f6cce;hpb=11fafa5d1eefeebd32e0996d2544adc39b16d8d1;p=physik%2Fposic.git

diff --git a/mdrun.c b/mdrun.c
index 1368880..dd8679e 100644
--- a/mdrun.c
+++ b/mdrun.c
@@ -17,6 +17,11 @@
 #include "potentials/tersoff.h"
 #endif
 
+/* pse */
+#define PSE_MASS
+#include "pse.h"
+#undef PSE_MASS
+
 #define ME	"[mdrun]"
 
 /*
@@ -111,6 +116,12 @@ 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 +166,8 @@ 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 +197,8 @@ 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;
@@ -507,8 +522,24 @@ int mdrun_parse_config(t_mdrun *mdrun) {
 				ap.count=0;
 				ap.runs=atoi(word[2]);
 				ap.dt=atof(word[3]);
+				ap.interval=atoi(word[4]);
 				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]);
@@ -897,13 +928,14 @@ 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;
@@ -919,9 +951,8 @@ 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)&\
@@ -981,17 +1012,35 @@ int mdrun_hook(void *ptr1,void *ptr2) {
 					set_temperature(moldyn,
 					                moldyn->t_ref+ap->dt);
 				ap->count+=1;
+				steps=ap->interval;
 				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;
@@ -1008,7 +1057,6 @@ int mdrun_hook(void *ptr1,void *ptr2) {
 				return 0;
 			}
 			steps=0;
-			tau=mdrun->timestep;
 		}
 
 	}
@@ -1021,7 +1069,7 @@ int mdrun_hook(void *ptr1,void *ptr2) {
 	}
 
 	/* continue simulation */
-	moldyn_add_schedule(moldyn,steps,tau);
+	moldyn_add_schedule(moldyn,steps,mdrun->timestep);
 
 	return 0;
 }
@@ -1127,6 +1175,7 @@ int main(int argc,char **argv) {
 			               mdrun.ly,mdrun.lz,&o);
 			break;
 		case NONE:
+			set_nn_dist(&moldyn,mdrun.nnd);
 			break;
 		default:
 			printf("%s unknown lattice type: %02x\n",