Correction of D-AA to parmread

[unres.git] / source / unres / src_MD-M / geomout.F

diff --git a/source/unres/src_MD-M/geomout.F b/source/unres/src_MD-M/geomout.F
index f8e8f41..23246df 100644 (file)
--- a/source/unres/src_MD-M/geomout.F
+++ b/source/unres/src_MD-M/geomout.F
@@ -425,6 +425,7 @@ c-----------------------------------------------------------------
       include 'COMMON.SBRIDGE'
       include 'COMMON.DISTFIT'
       include 'COMMON.MD'
+      include 'COMMON.REMD'
       include 'COMMON.SETUP'
       integer itime
       double precision energia(0:n_ene)
@@ -453,34 +454,38 @@ c-----------------------------------------------------------------
      &          rms,frac,frac_nn,kinetic_T,t_bath,gyrate(),
      &          potEcomp(23),me
           format1="a133"
-          print *,'A CHUJ',potEcomp(23)
+         else
+C          print *,'A CHUJ',potEcomp(23)
           write (line1,'(i10,f15.2,7f12.3,i5,$)')
      &           itime,totT,EK,potE,totE,
      &           kinetic_T,t_bath,gyrate(),
      &           potEcomp(23),me
           format1="a114"
         endif
-       else if (SELFGUIDE.gt.0) then
+       else if (selfguide.gt.0) then
        distance=0.0
        do j=1,3
-       distance=distance+c(j,afmend)-c(j,afmbeg)
+       distance=distance+(c(j,afmend)-c(j,afmbeg))**2
        enddo
        distance=dsqrt(distance)
        if (refstr) then
          call rms_nac_nnc(rms,frac,frac_nn,co,.false.)
-          write (line1,'(i10,f15.2,3f12.3,f7.2,2f6.3,4f12.3,i5,$)')
+          write (line1,'(i10,f15.2,3f12.3,f7.2,2f6.3,f12.3,f10.1,2f8.2,
+     &    f9.3,i5,$)')
      &          itime,totT,EK,potE,totE,
      &          rms,frac,frac_nn,kinetic_T,t_bath,gyrate(),
-     &          distance,me
+     &          distance,potEcomp(23),me
           format1="a133"
-          print *,'A CHUJ',potEcomp(23)
-          write (line1,'(i10,f15.2,7f12.3,i5,$)')
+C          print *,"CHUJOWO"
+         else
+C          print *,'A CHUJ',potEcomp(23)
+          write (line1,'(i10,f15.2,8f12.3,i5,$)')
      &           itime,totT,EK,potE,totE,
      &           kinetic_T,t_bath,gyrate(),
-     &           distance,me
+     &           distance,potEcomp(23),me
           format1="a114"
         endif
-
+       else
        if (refstr) then
          call rms_nac_nnc(rms,frac,frac_nn,co,.false.)
           write (line1,'(i10,f15.2,3f12.3,f7.2,4f6.3,3f12.3,i5,$)')
@@ -505,6 +510,12 @@ c-----------------------------------------------------------------
            line2=' '
         endif
         if (print_compon) then
+          if(itime.eq.0) then
+           write(format,'(a1,a4,a1,a4,a10)') "(",format1,",",format2,
+     &                                                     ",20a12)"
+           write (istat,format) "#","",
+     &      (ename(print_order(i)),i=1,nprint_ene)
+          endif
           write(format,'(a1,a4,a1,a4,a10)') "(",format1,",",format2,
      &                                                     ",20f12.3)"
           write (istat,format) line1,line2,