Merge branch 'prerelease-3.2.1' into czarek

[unres.git] / source / wham / src / bxread.F

diff --git a/source/wham/src/bxread.F b/source/wham/src/bxread.F
index c459499..bebf420 100644 (file)
--- a/source/wham/src/bxread.F
+++ b/source/wham/src/bxread.F
@@ -22,7 +22,7 @@
       real*4 csingle(3,maxres2)
       character*64 nazwa,bprotfile_temp
       character*3 liczba
-      integer i,is,ie,j,ii,jj,k,kk,l,ll,mm,if
+      integer i,is,ie,j,ii,jj,k,kk,l,ll,mm,if,m
       integer nrec,nlines,iscor,islice
       double precision energ
       integer ilen,iroof
@@ -48,6 +48,8 @@
      &        eini,efree,rmsdev,(prop(j),j=1,nQ),iscor
             ii=ii+1
             kk=kk+1
+       write(iout,*) 'BXWEJ',eini,l
+       flush(iout)
             if (mod(kk,isampl(iparm)).eq.0) then
             jj=jj+1
             write(ientout,rec=jj)
@@ -56,16 +58,16 @@
      &        nss,(ihpb(k),jhpb(k),k=1,nss),
      &        eini,efree,rmsdev,(prop(j),j=1,nQ),iR,ib,iparm
 #ifdef DEBUG
-            do i=1,2*nres
+            do l=1,2*nres
               do j=1,3
-                c(j,i)=csingle(j,i)
+                c(j,l)=csingle(j,l)
               enddo
             enddo
             call int_from_cart1(.false.)
             write (iout,*) "Writing conformation, record",jj
             write (iout,*) "Cartesian coordinates"
-            write (iout,'(8f10.5)') ((c(j,i),j=1,3),i=1,nres)
-            write (iout,'(8f10.5)') ((c(j,i+nres),j=1,3),i=nnt,nct)
+            write (iout,'(8f10.5)') ((c(j,m),j=1,3),m=1,nres)
+            write (iout,'(8f10.5)') ((c(j,m+nres),j=1,3),m=nnt,nct)
             write (iout,*) "Internal coordinates"
             write (iout,'(8f10.4)') (vbld(k),k=nnt+1,nct)
             write (iout,'(8f10.4)') (vbld(k),k=nres+nnt,nres+nct)