X-Git-Url: https://hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=blobdiff_plain;f=mdrun.c;fp=mdrun.c;h=3266dd3804a0ac0668049988c30ecfac554a8fca;hp=130725d48fc70c74fcaf47146e963ff578928b15;hb=ff44bcba9df0d021568abcb553d1d490c442f696;hpb=98c1ca4feaacee4f319a6c288aa2b0cef65033e4

diff --git a/mdrun.c b/mdrun.c
index 130725d..3266dd3 100644
--- a/mdrun.c
+++ b/mdrun.c
@@ -129,8 +129,8 @@ int add_stage(t_mdrun *mdrun,u8 type,void *params) {
 		case STAGE_THERMAL_INIT:
 			psize=0;
 			break;
-		case STAGE_CONSTRAINT_RELAXATION_TECHNIQUE:
-			psize=sizeof(t_constraint_relaxation_technique);
+		case STAGE_CRT:
+			psize=sizeof(t_crt_params);
 			break;
 		default:
 			printf("%s unknown stage type: %02x\n",ME,type);
@@ -1221,12 +1221,10 @@ int crt(t_moldyn *moldyn,t_mdrun *mdrun) {
 	int ret;
 	void *ptr;
 
-	extern u8 crt;
-	extern u8 *constraints;
-	extern double *trafo_angles;
-
 	t_atom *atom;
-	double dx,dy,dz;
+	t_3dvec disp;
+	double frac;
+	int i;
 	
 	stage=mdrun->stage.current->data;
 	crtp=stage->params;
@@ -1236,7 +1234,7 @@ int crt(t_moldyn *moldyn,t_mdrun *mdrun) {
 	/* initial stuff */
 
 	if(crtp->count==0) {
-		printf("  crt init\n",acount);
+		printf("  crt init\n");
 		// read final positions, constraints and do the alloc
 		fd=open(crtp->file,O_RDONLY);
 		if(fd<0) {
@@ -1247,8 +1245,10 @@ int crt(t_moldyn *moldyn,t_mdrun *mdrun) {
 			ret=get_line(fd,line,128);
 			// check for end of file
 			if(ret<=0) {
-				printf("  -> read %d atom positions\n",acount);
-				crtp->acnt=acount;
+				printf("  read %d atom positions\n",acount);
+				if(acount!=moldyn->count)
+					printf("  atom count mismatch!!!\n");
+				printf("\n");
 				break;
 			}
 			// ignore # lines and \n
@@ -1271,18 +1271,18 @@ int crt(t_moldyn *moldyn,t_mdrun *mdrun) {
 			wptr=strtok(line," \t");
 			// read x y z
 			wptr=strtok(NULL," \t");
-			crtp->r_fin.x=atof(wptr);
+			crtp->r_fin[acount].x=atof(wptr);
 			wptr=strtok(NULL," \t");
-			crtp->r_fin.y=atof(wptr);
+			crtp->r_fin[acount].y=atof(wptr);
 			wptr=strtok(NULL," \t");
-			crtp->r_fin.z=atof(wptr);
+			crtp->r_fin[acount].z=atof(wptr);
 			// read constraints
 			wptr=strtok(NULL," \t");
-			constraints[acount]=atoi(wptr);
+			constraints[3*acount]=atoi(wptr);
 			wptr=strtok(NULL," \t");
-			constraints[acount+1]=atoi(wptr);
+			constraints[3*acount+1]=atoi(wptr);
 			wptr=strtok(NULL," \t");
-			constraints[acount+2]=atoi(wptr);
+			constraints[3*acount+2]=atoi(wptr);
 			// done reading
 			acount+=1;
 		}
@@ -1293,17 +1293,25 @@ int crt(t_moldyn *moldyn,t_mdrun *mdrun) {
 			return -1;
 		}
 		// set crt mode
-		crt=crtp->type;
+		crtt=crtp->type;
 	}
 
 	/* crt routines: calculate displacement + set individual constraints */
 
+	printf("  crt step %d of %d in total\n\n",crtp->count+1,crtp->steps);
+
 	for(i=0;i<moldyn->count;i++) {
+		// calc displacements
 		atom=moldyn->atom;
-		dx=atom[i].r.x-crtp->r_fin[i].x;
-		dy=atom[i].r.y-crtp->r_fin[i].y;
-		dz=atom[i].r.z-crtp->r_fin[i].z;
-		// HIER WEITER
+		v3_sub(&disp,&(crtp->r_fin[i]),&(atom[i].r));
+		// angles
+		trafo_angle[2*i]=atan2(disp.x,disp.y);
+		trafo_angle[2*i+1]=-atan2(disp.z,
+		                          sqrt(disp.x*disp.x+disp.y*disp.y));
+		// move atoms
+		frac=1.0/(crtp->steps-crtp->count);
+		v3_scale(&disp,&disp,frac);
+		v3_add(&(atom[i].r),&(atom[i].r),&disp);
 	}
 
 	return 0;
@@ -1329,6 +1337,7 @@ int mdrun_hook(void *ptr1,void *ptr2) {
 	t_set_temp_params *stp;
 	t_set_timestep_params *stsp;
 	t_fill_params *fp;
+	t_crt_params *crtp;
 
 	moldyn=ptr1;
 	mdrun=ptr2;
@@ -1499,10 +1508,13 @@ int mdrun_hook(void *ptr1,void *ptr2) {
 				change_stage=TRUE;
 				break;
 			case STAGE_CRT:
-				stage_print("  -> constraint relaxation")
+				stage_print("  -> constraint relaxation");
 				stage_print(" technique\n\n");
 				crtp=stage->params;
 				if(crtp->count==crtp->steps) {
+					free(constraints);
+					free(trafo_angle);
+					free(crtp->r_fin);
 					change_stage=TRUE;
 					break;
 				}
@@ -1552,6 +1564,11 @@ int main(int argc,char **argv) {
 	memset(&mdrun,0,sizeof(t_mdrun));
 	memset(&moldyn,0,sizeof(t_moldyn));
 
+	/* init crt variables */
+	crtt=0;
+	constraints=NULL;
+	trafo_angle=NULL;
+
 	/* parse arguments */
 	if(mdrun_parse_argv(&mdrun,argc,argv)<0)
 		return -1;