X-Git-Url: https://hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=blobdiff_plain;f=mdrun.c;fp=mdrun.c;h=bb1cd21377ee706a31ecc489d19ac58fdf5d5450;hp=3266dd3804a0ac0668049988c30ecfac554a8fca;hb=fe84cdc3fc897581636aff89b6f4fd12db1d2718;hpb=ff44bcba9df0d021568abcb553d1d490c442f696

diff --git a/mdrun.c b/mdrun.c
index 3266dd3..bb1cd21 100644
--- a/mdrun.c
+++ b/mdrun.c
@@ -1286,6 +1286,7 @@ int crt(t_moldyn *moldyn,t_mdrun *mdrun) {
 			// done reading
 			acount+=1;
 		}
+		close(fd);
 		// allocate trafo angles
 		trafo_angle=malloc(acount*2*sizeof(double));
 		if(trafo_angle==NULL) {
@@ -1296,18 +1297,39 @@ int crt(t_moldyn *moldyn,t_mdrun *mdrun) {
 		crtt=crtp->type;
 	}
 
+	/* write a save file s-crt_xofy.save */
+	snprintf(line,128,"%s/s-crt_%03dof%03d.save",
+	         moldyn->vlsdir,crtp->count,crtp->steps);
+	fd=open(line,O_WRONLY|O_TRUNC|O_CREAT,S_IRUSR|S_IWUSR);
+	if(fd<0) perror("[mdrun] crt save fd open");
+	else {
+		write(fd,moldyn,sizeof(t_moldyn));
+		write(fd,moldyn->atom,
+		      moldyn->count*sizeof(t_atom));
+	}
+	close(fd);
+
+	/* output energy */
+	printf("  crt energy: %d - %f\n\n",
+	       crtp->count,(moldyn->ekin+moldyn->energy)/EV);
+
 	/* crt routines: calculate displacement + set individual constraints */
 
 	printf("  crt step %d of %d in total\n\n",crtp->count+1,crtp->steps);
 
+	if((crtp->type==1)|(crtp->count==0))
+		printf("  crt angle update\n\n");
+		
 	for(i=0;i<moldyn->count;i++) {
 		// calc displacements
 		atom=moldyn->atom;
 		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));
+		if((crtp->type==1)|(crtp->count==0)) {
+			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);