X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Fgeomout.F;h=8357bdbab2ad910146b49fcde30949ae29a0a15c;hb=39bffec2e960cdaa362c075425c0aa94bbd673c9;hp=29e35297dde2196544316b150d69eb3cf0f5c2d6;hpb=2613142be7b5226fb002eaceb389e3f26766aa65;p=unres.git

diff --git a/source/unres/src_MD/geomout.F b/source/unres/src_MD/geomout.F
index 29e3529..8357bdb 100644
--- a/source/unres/src_MD/geomout.F
+++ b/source/unres/src_MD/geomout.F
@@ -110,7 +110,8 @@ cmodel      write (iunit,'(a5,i6)') 'MODEL',1
         write (iunit,30) ica(nct),ica(nct)+1
       endif
       do i=1,nss
-        write (iunit,30) ica(ihpb(i)-nres)+1,ica(jhpb(i)-nres)+1
+c trzeba uporzdkowac 
+c        write (iunit,30) ica(ihpb(i))+1,ica(jhpb(i))+1
       enddo
       write (iunit,'(a6)') 'ENDMDL'     
   10  FORMAT ('ATOM',I7,'  CA  ',A3,I6,4X,3F8.3,f15.3)
@@ -130,7 +131,7 @@ C format.
       include 'COMMON.IOUNITS'
       include 'COMMON.HEADER'
       include 'COMMON.SBRIDGE'
-      character*50 tytul,fd
+      character*32 tytul,fd
       character*3 zahl
       character*6 res_num,pom,ucase
 #ifdef AIX
@@ -369,6 +370,124 @@ c-----------------------------------------------------------------
 #endif
       return
       end
+c-----------------------------------------------
+      subroutine read_cx(ixdrf,*)
+c     xdrfopen should be called before this subroutine
+      implicit real*8 (a-h,o-z)
+      include 'DIMENSIONS'
+#ifdef MPI
+      include 'mpif.h'
+      include 'COMMON.SETUP'
+#else
+      parameter (me=0)
+#endif
+      include 'COMMON.CHAIN'
+      include 'COMMON.INTERACT'
+      include 'COMMON.NAMES'
+      include 'COMMON.IOUNITS'
+      include 'COMMON.HEADER'
+      include 'COMMON.SBRIDGE'
+      include 'COMMON.DISTFIT'
+      include 'COMMON.MD'
+      include 'COMMON.LOCAL'
+      double precision time
+      integer iret,itmp
+      real xcoord(3,maxres2+2),prec
+      real r_time,r_potE,r_uconst,r_uconst_back,r_t_bath
+
+
+#ifdef AIX
+c      call xdrfopen_(ixdrf,cartname, "r", iret)
+      call xdrffloat_(ixdrf, r_time, iret)
+      if(iret.eq.0) return1
+
+      call xdrffloat_(ixdrf, r_potE), iret)
+      call xdrffloat_(ixdrf, r_uconst), iret)
+      call xdrffloat_(ixdrf, r_uconst_back), iret)
+      call xdrffloat_(ixdrf, r_t_bath), iret)
+      call xdrfint_(ixdrf, nss, iret) 
+      do j=1,nss
+        call xdrfint_(ixdrf, ihpb(j), iret)
+        call xdrfint_(ixdrf, jhpb(j), iret)
+      enddo
+      call xdrfint_(ixdrf, nfrag+npair+3*nfrag_back, iret)
+      do i=1,nfrag
+        call xdrffloat_(ixdrf, real(qfrag(i)), iret)
+      enddo
+      do i=1,npair
+        call xdrffloat_(ixdrf, real(qpair(i)), iret)
+      enddo
+      do i=1,nfrag_back
+        call xdrffloat_(ixdrf, real(utheta(i)), iret)
+        call xdrffloat_(ixdrf, real(ugamma(i)), iret)
+        call xdrffloat_(ixdrf, real(uscdiff(i)), iret)
+      enddo
+#else
+c      call xdrfopen(ixdrf,cartname, "r", iret)
+      call xdrffloat(ixdrf, r_time, iret)
+      if(iret.eq.0) return1
+
+      call xdrffloat(ixdrf, r_potE, iret)
+      call xdrffloat(ixdrf, r_uconst, iret)
+      call xdrffloat(ixdrf, r_uconst_back, iret)
+      call xdrffloat(ixdrf, r_t_bath, iret)
+      call xdrfint(ixdrf, nss, iret) 
+      do j=1,nss
+        call xdrfint(ixdrf, ihpb(j), iret)
+        call xdrfint(ixdrf, jhpb(j), iret)
+      enddo
+      call xdrfint(ixdrf, nfrag+npair+3*nfrag_back, iret)
+      do i=1,nfrag
+        call xdrffloat(ixdrf, real(qfrag(i)), iret)
+      enddo
+      do i=1,npair
+        call xdrffloat(ixdrf, real(qpair(i)), iret)
+      enddo
+      do i=1,nfrag_back
+        call xdrffloat(ixdrf, real(utheta(i)), iret)
+        call xdrffloat(ixdrf, real(ugamma(i)), iret)
+        call xdrffloat(ixdrf, real(uscdiff(i)), iret)
+      enddo
+#endif
+      prec=10000.0
+
+      itmp=nres+nct-nnt+1
+#ifdef AIX
+      call xdrf3dfcoord_(ixdrf, xcoord, itmp, prec, iret)
+c      call xdrfclose_(ixdrf, iret)
+#else
+      call xdrf3dfcoord(ixdrf, xcoord, itmp, prec, iret)
+c      call xdrfclose(ixdrf, iret)
+#endif
+
+      do i=1,nres
+       do j=1,3
+        c(j,i)=xcoord(j,i)
+       enddo
+      enddo
+      do i=nnt,nct
+       do j=1,3
+        c(j,i+nres)=xcoord(j,nres+i-nnt+1)
+       enddo
+      enddo
+
+      call int_from_cart1(.false.)
+
+      do i=1,nres-1
+        do j=1,3
+          dc(j,i)=c(j,i+1)-c(j,i)
+          dc_norm(j,i)=dc(j,i)*vbld_inv(i+1)
+        enddo
+      enddo
+      do i=2,nres-1
+        do j=1,3
+          dc(j,i+nres)=c(j,i+nres)-c(j,i)
+          dc_norm(j,i+nres)=dc(j,i+nres)*vbld_inv(i+nres)
+        enddo
+      enddo
+
+      return
+      end
 #endif
 c-----------------------------------------------------------------
       subroutine statout(itime)
@@ -444,6 +563,12 @@ 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,