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make cp src-HCD-5D
[unres.git] / source / unres / src-HCD-5D / geomout.F
diff --git a/source/unres/src-HCD-5D/geomout.F b/source/unres/src-HCD-5D/geomout.F
index 09ad28e..dd45a7d 100644 (file)
--- a/source/unres/src-HCD-5D/geomout.F
+++ b/source/unres/src-HCD-5D/geomout.F
@@ -1,5 +1,5 @@
       subroutine pdbout(etot,tytul,iunit)
-      implicit real*8 (a-h,o-z)
+      implicit none
       include 'DIMENSIONS'
       include 'COMMON.CHAIN'
       include 'COMMON.INTERACT'
@@ -7,11 +7,19 @@
       include 'COMMON.IOUNITS'
       include 'COMMON.HEADER'
       include 'COMMON.SBRIDGE'
-      include 'COMMON.DISTFIT'
+      include 'COMMON.FRAG'
       include 'COMMON.MD'
+#ifdef FIVEDIAG
+       include 'COMMON.LAGRANGE.5diag'
+#else
+       include 'COMMON.LAGRANGE'
+#endif
       character*50 tytul
+      integer iunit
       character*1 chainid(10) /'A','B','C','D','E','F','G','H','I','J'/
-      dimension ica(maxres)
+      integer ica(maxres)
+      integer i,j,k,iti,itj,itk,itl,iatom,ichain,ires
+      double precision etot
       write (iunit,'(3a,1pe15.5)') 'REMARK ',tytul,' ENERGY ',etot
 cmodel      write (iunit,'(a5,i6)') 'MODEL',1
       if (nhfrag.gt.0) then
@@ -159,6 +167,7 @@ C format.
       character*32 tytul,fd
       character*3 zahl
       character*6 res_num,pom,ucase
+      double precision etot
 #ifdef AIX
       call fdate_(fd)
 #elif (defined CRAY)
@@ -203,7 +212,7 @@ C format.
       end
 c------------------------------------------------------------------------
       subroutine intout
-      implicit real*8 (a-h,o-z)
+      implicit none
       include 'DIMENSIONS'
       include 'COMMON.IOUNITS'
       include 'COMMON.CHAIN'
@@ -213,6 +222,7 @@ c------------------------------------------------------------------------
       include 'COMMON.NAMES'
       include 'COMMON.GEO'
       include 'COMMON.TORSION'
+      integer i,iti
       write (iout,'(/a)') 'Geometry of the virtual chain.'
       write (iout,'(7a)') '  Res  ','         d','     Theta',
      & '       Phi','       Dsc','     Alpha','      Omega'
@@ -226,7 +236,7 @@ c------------------------------------------------------------------------
       end
 c---------------------------------------------------------------------------
       subroutine briefout(it,ener)
-      implicit real*8 (a-h,o-z)
+      implicit none
       include 'DIMENSIONS'
       include 'COMMON.IOUNITS'
       include 'COMMON.CHAIN'
@@ -236,6 +246,7 @@ c---------------------------------------------------------------------------
       include 'COMMON.NAMES'
       include 'COMMON.GEO'
       include 'COMMON.SBRIDGE'
+      integer it,ener,i
 c     print '(a,i5)',intname,igeom
 #if defined(AIX) || defined(PGI) || defined(CRAY)
       open (igeom,file=intname,position='append')
@@ -274,7 +285,7 @@ c----------------------------------------------------------------
 #else
       subroutine cartoutx(time)
 #endif
-      implicit real*8 (a-h,o-z)
+      implicit none
       include 'DIMENSIONS'
       include 'COMMON.CHAIN'
       include 'COMMON.INTERACT'
@@ -282,8 +293,10 @@ c----------------------------------------------------------------
       include 'COMMON.IOUNITS'
       include 'COMMON.HEADER'
       include 'COMMON.SBRIDGE'
-      include 'COMMON.DISTFIT'
+      include 'COMMON.FRAG'
       include 'COMMON.MD'
+      include 'COMMON.QRESTR'
+      integer i,j,k
       double precision time
 #if defined(AIX) || defined(PGI) || defined(CRAY)
       open(icart,file=cartname,position="append")
@@ -310,7 +323,7 @@ c----------------------------------------------------------------
 c-----------------------------------------------------------------
 #ifndef NOXDR
       subroutine cartout(time)
-      implicit real*8 (a-h,o-z)
+      implicit none
       include 'DIMENSIONS'
 #ifdef MPI
       include 'mpif.h'
@@ -324,11 +337,13 @@ c-----------------------------------------------------------------
       include 'COMMON.IOUNITS'
       include 'COMMON.HEADER'
       include 'COMMON.SBRIDGE'
-      include 'COMMON.DISTFIT'
+      include 'COMMON.FRAG'
       include 'COMMON.MD'
+      include 'COMMON.QRESTR'
       double precision time
       integer iret,itmp
       real xcoord(3,maxres2+2),prec
+      integer i,j,ixdrf
 
 #ifdef AIX
       call xdrfopen_(ixdrf,cartname, "a", iret)
@@ -426,8 +441,9 @@ c-----------------------------------------------------------------
       include 'COMMON.IOUNITS'
       include 'COMMON.HEADER'
       include 'COMMON.SBRIDGE'
-      include 'COMMON.DISTFIT'
+      include 'COMMON.FRAG'
       include 'COMMON.MD'
+      include 'COMMON.QRESTR'
       include 'COMMON.REMD'
       include 'COMMON.SETUP'
       integer itime
@@ -450,7 +466,7 @@ 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,$)')
      &          itime,totT,EK,potE+potEcomp(27),totE+potEcomp(27),
@@ -464,14 +480,14 @@ C          print *,'A CHUJ',potEcomp(23)
      &           kinetic_T,t_bath,gyrate(),
      &           potEcomp(23),me
           format1="a114"
-         endif
+        endif
        else if (selfguide.gt.0) then
        distance=0.0
        do j=1,3
        distance=distance+(c(j,afmend)-c(j,afmbeg))**2
        enddo
        distance=dsqrt(distance)
-        if (refstr) then
+       if (refstr) then
          call rms_nac_nnc(rms,frac,frac_nn,co,.false.)
           write (line1,'(i10,f15.2,3f12.3,f7.2,2f6.3,f12.3,f10.1,2f8.2,
      &    f9.3,i5,$)')
@@ -480,7 +496,7 @@ 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,$)')
      &           itime,totT,EK,potE+potEcomp(27),totE+potEcomp(27),
@@ -489,7 +505,7 @@ C          print *,'A CHUJ',potEcomp(23)
           format1="a114"
         endif
        else
-        if (refstr) then
+       if (refstr) then
          call rms_nac_nnc(rms,frac,frac_nn,co,.false.)
           write (line1,'(i10,f15.2,3f12.3,f7.2,4f6.3,3f12.3,i5,$)')
      &          itime,totT,EK,potE+potEcomp(27),totE+potEcomp(27),
@@ -501,8 +517,8 @@ 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 +533,25 @@ 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,
-     &                                                     ",100a12)"
-           write (istat,format) "#"," ",
+     &                                                     ",31a12)"
+           write (istat,format) "#","",
      &      (ename(print_order(i)),i=1,nprint_ene)
           endif
           write(format,'(a1,a4,a1,a4,a10)') "(",format1,",",format2,
-     &                                                     ",100f12.3)"
+     &                                                     ",31f12.3)"
           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
@@ -545,10 +561,11 @@ C          print *,'A CHUJ',potEcomp(23)
       end
 c---------------------------------------------------------------  
       double precision function gyrate()
-      implicit real*8 (a-h,o-z)
+      implicit none
       include 'DIMENSIONS'
       include 'COMMON.INTERACT'
       include 'COMMON.CHAIN'
+      integer i,ii,j
       double precision cen(3),rg
 
       do j=1,3
UNRESPACK 3.x