Merge branch 'prerelease-3.2.1' into czarek

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

diff --git a/source/unres/src_MD/geomout.F b/source/unres/src_MD/geomout.F
index df698f5..28ff99a 100644 (file)
--- a/source/unres/src_MD/geomout.F
+++ b/source/unres/src_MD/geomout.F
@@ -394,6 +394,124 @@ 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)