X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M-SAXS-homology%2Fgeomout.F;h=09ad28edfe82f49fa9059aa732b81ba0dcf8ce1f;hb=b59690b0ebfce87b007ce94182bcda480835ce71;hp=a5247e8f3943ec1342038d8e9f163a3e96e7b845;hpb=f8c7c4a0011854fd4155f761d87f931150f0cc3c;p=unres.git

diff --git a/source/unres/src_MD-M-SAXS-homology/geomout.F b/source/unres/src_MD-M-SAXS-homology/geomout.F
index a5247e8..09ad28e 100644
--- a/source/unres/src_MD-M-SAXS-homology/geomout.F
+++ b/source/unres/src_MD-M-SAXS-homology/geomout.F
@@ -450,7 +450,7 @@ c-----------------------------------------------------------------
 #endif
 #endif
        if (AFMlog.gt.0) then
-       if (refstr) then
+         if (refstr) then
          call rms_nac_nnc(rms,frac,frac_nn,co,.false.)
           write (line1,'(i10,f15.2,3f12.3,f7.2,2f6.3,4f12.3,i5,$)')
      &          itime,totT,EK,potE+potEcomp(27),totE+potEcomp(27),
@@ -464,14 +464,14 @@ C          print *,'A CHUJ',potEcomp(23)
      &           kinetic_T,t_bath,gyrate(),
      &           potEcomp(23),me
           format1="a114"
-        endif
+         endif
        else if (selfguide.gt.0) then
        distance=0.0
        do j=1,3
        distance=distance+(c(j,afmend)-c(j,afmbeg))**2
        enddo
        distance=dsqrt(distance)
-       if (refstr) then
+        if (refstr) then
          call rms_nac_nnc(rms,frac,frac_nn,co,.false.)
           write (line1,'(i10,f15.2,3f12.3,f7.2,2f6.3,f12.3,f10.1,2f8.2,
      &    f9.3,i5,$)')
@@ -480,7 +480,7 @@ C          print *,'A CHUJ',potEcomp(23)
      &          distance,potEcomp(23),me
           format1="a133"
 C          print *,"CHUJOWO"
-         else
+        else
 C          print *,'A CHUJ',potEcomp(23)
           write (line1,'(i10,f15.2,8f12.3,i5,$)')
      &           itime,totT,EK,potE+potEcomp(27),totE+potEcomp(27),
@@ -489,7 +489,7 @@ C          print *,'A CHUJ',potEcomp(23)
           format1="a114"
         endif
        else
-       if (refstr) then
+        if (refstr) then
          call rms_nac_nnc(rms,frac,frac_nn,co,.false.)
           write (line1,'(i10,f15.2,3f12.3,f7.2,4f6.3,3f12.3,i5,$)')
      &          itime,totT,EK,potE+potEcomp(27),totE+potEcomp(27),
@@ -501,8 +501,8 @@ C          print *,'A CHUJ',potEcomp(23)
      &           amax,kinetic_T,t_bath,gyrate(),me
           format1="a114"
         endif
-        endif
-        if(usampl.and.totT.gt.eq_time) then
+       endif
+       if(usampl.and.totT.gt.eq_time) then
            if (loc_qlike) then
            write(line2,'(i5,2f9.4,300f7.4)') iset,uconst,uconst_back,
      &      (qfrag(ii1),ii1=1,nfrag),(qpair(ii2),ii2=1,npair),
@@ -517,25 +517,25 @@ C          print *,'A CHUJ',potEcomp(23)
            write(format2,'(a1,i3.3)') "a",23+7*nfrag+7*npair
      &             +21*nfrag_back
            endif
-        else
+       else
            format2="a001"
            line2=' '
-        endif
-        if (print_compon) then
+       endif
+       if (print_compon) then
           if(itime.eq.0) then
            write(format,'(a1,a4,a1,a4,a10)') "(",format1,",",format2,
-     &                                                     ",31a12)"
-           write (istat,format) "#","",
+     &                                                     ",100a12)"
+           write (istat,format) "#"," ",
      &      (ename(print_order(i)),i=1,nprint_ene)
           endif
           write(format,'(a1,a4,a1,a4,a10)') "(",format1,",",format2,
-     &                                                     ",31f12.3)"
+     &                                                     ",100f12.3)"
           write (istat,format) line1,line2,
      &      (potEcomp(print_order(i)),i=1,nprint_ene)
-        else
+       else
           write(format,'(a1,a4,a1,a4,a1)') "(",format1,",",format2,")"
           write (istat,format) line1,line2
-        endif
+       endif
 #if defined(AIX)
         call flush(istat)
 #else