X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc-M%2Fmolread_zs.F;h=df062e534c3f8e18d2b29fbd8ff374a619834b89;hb=e26610dc1d9f408822f8530f2dca7a04fc36c637;hp=3480671455cbc0309069d86dd2464409cfbd4da6;hpb=f94ff29ee2f2c001a0c55100f253cd70a93c33cd;p=unres.git

diff --git a/source/wham/src-M/molread_zs.F b/source/wham/src-M/molread_zs.F
index 3480671..df062e5 100644
--- a/source/wham/src-M/molread_zs.F
+++ b/source/wham/src-M/molread_zs.F
@@ -137,6 +137,9 @@ C        enddo
       if (itype(1).eq.ntyp1) nnt=2
       if (itype(nres).eq.ntyp1) nct=nct-1
       write(iout,*) 'NNT=',NNT,' NCT=',NCT
+      write (iout,*) "calling read_saxs_consrtr",nsaxs
+      if (nsaxs.gt.0) call read_saxs_constr
+
       if (constr_homology.gt.0) then
 c       write (iout,*) "About to call read_constr_homology"
 c       call flush(iout)
@@ -324,6 +327,73 @@ c      print *,"energy",energ," iscor",iscor
       return
    10 return1
       end
+c-------------------------------------------------------------------------------
+      subroutine read_saxs_constr
+      implicit real*8 (a-h,o-z)
+      include 'DIMENSIONS'
+      include 'DIMENSIONS.ZSCOPT'
+      include 'DIMENSIONS.FREE'
+#ifdef MPI
+      include 'mpif.h'
+#endif
+      include 'COMMON.CONTROL'
+      include 'COMMON.CHAIN'
+      include 'COMMON.IOUNITS'
+      include 'COMMON.SBRIDGE'
+      double precision cm(3)
+c      read(inp,*) nsaxs
+      write (iout,*) "Calling read_saxs nsaxs",nsaxs
+      call flush(iout)
+      if (saxs_mode.eq.0) then
+c SAXS distance distribution
+      do i=1,nsaxs
+        read(inp,*) distsaxs(i),Psaxs(i)
+      enddo
+      Cnorm = 0.0d0
+      do i=1,nsaxs
+        Cnorm = Cnorm + Psaxs(i)
+      enddo
+      write (iout,*) "Cnorm",Cnorm
+      do i=1,nsaxs
+        Psaxs(i)=Psaxs(i)/Cnorm
+      enddo
+      write (iout,*) "Normalized distance distribution from SAXS"
+      do i=1,nsaxs
+        write (iout,'(f8.2,e15.5)') distsaxs(i),Psaxs(i)
+      enddo
+      Wsaxs0=0.0d0
+      do i=1,nsaxs
+        Wsaxs0=Wsaxs0-Psaxs(i)*dlog(Psaxs(i))
+      enddo
+      write (iout,*) "Wsaxs0",Wsaxs0
+      else
+c SAXS "spheres".
+      do i=1,nsaxs
+        read (inp,'(30x,3f8.3)') (Csaxs(j,i),j=1,3)
+      enddo
+      do j=1,3
+        cm(j)=0.0d0
+      enddo
+      do i=1,nsaxs
+        do j=1,3
+          cm(j)=cm(j)+Csaxs(j,i)
+        enddo
+      enddo
+      do j=1,3
+        cm(j)=cm(j)/nsaxs
+      enddo
+      do i=1,nsaxs
+        do j=1,3
+          Csaxs(j,i)=Csaxs(j,i)-cm(j)
+        enddo
+      enddo
+      write (iout,*) "SAXS sphere coordinates"
+      do i=1,nsaxs
+        write (iout,'(i5,3f10.5)') i,(Csaxs(j,i),j=1,3)
+      enddo
+      endif
+      return
+      end
 c====-------------------------------------------------------------------
       subroutine read_constr_homology