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[unres.git] / source / cluster / wham / src-M / read_coords.F
diff --git a/source/cluster/wham/src-M/read_coords.F b/source/cluster/wham/src-M/read_coords.F
index c34aca4..facbc27 100644 (file)
--- a/source/cluster/wham/src-M/read_coords.F
+++ b/source/cluster/wham/src-M/read_coords.F
@@ -62,7 +62,7 @@ c         energy components in the binary databases.
       ICON=1
   123 continue
       if (from_cart .and. .not. from_bx .and. .not. from_cx) then
       ICON=1
   123 continue
       if (from_cart .and. .not. from_bx .and. .not. from_cx) then
-        if (efree) then
+        if (lefree) then
         read (intin,*,end=13,err=11) energy(icon),totfree(icon),
      &    rmstb(icon),
      &    nss_all(icon),(ihpb_all(ii,icon),jhpb_all(i,icon),
         read (intin,*,end=13,err=11) energy(icon),totfree(icon),
      &    rmstb(icon),
      &    nss_all(icon),(ihpb_all(ii,icon),jhpb_all(i,icon),
@@ -79,7 +79,7 @@ c         energy components in the binary databases.
       else 
         read(intin,'(a80)',end=13,err=12) lineh
         read(lineh(:5),*,err=8) ic
       else 
         read(intin,'(a80)',end=13,err=12) lineh
         read(lineh(:5),*,err=8) ic
-        if (efree) then
+        if (lefree) then
         read(lineh(6:),*,err=8) energy(icon)
         else
         read(lineh(6:),*,err=8) energy(icon)
         read(lineh(6:),*,err=8) energy(icon)
         else
         read(lineh(6:),*,err=8) energy(icon)
@@ -178,13 +178,13 @@ c through a ring.
 #endif
         endif
 
 #endif
         endif
 
-#define DEBUG
+C#define DEBUG
 #ifdef DEBUG
         write (iout,*) "Opening file ",intinname(:ilen(intinname))
         write (iout,*) "lenrec",lenrec_in
         call flush(iout)
 #endif
 #ifdef DEBUG
         write (iout,*) "Opening file ",intinname(:ilen(intinname))
         write (iout,*) "lenrec",lenrec_in
         call flush(iout)
 #endif
-#undef DEBUG
+C#undef DEBUG
 c        write (iout,*) "maxconf",maxconf
         i=0
         do while (.true.)
 c        write (iout,*) "maxconf",maxconf
         i=0
         do while (.true.)
@@ -218,10 +218,17 @@ c          call flush(iout)
             call xdrfint_(ixdrf, nss, iret)
             if (iret.eq.0) goto 101
             do j=1,nss
             call xdrfint_(ixdrf, nss, iret)
             if (iret.eq.0) goto 101
             do j=1,nss
+           if (dyn_ss) then
+            call xdrfint(ixdrf, idssb(j), iret)
+            call xdrfint(ixdrf, jdssb(j), iret)
+        idssb(j)=idssb(j)-nres
+        jdssb(j)=jdssb(j)-nres
+           else
               call xdrfint_(ixdrf, ihpb(j), iret)
               if (iret.eq.0) goto 101
               call xdrfint_(ixdrf, jhpb(j), iret)
               if (iret.eq.0) goto 101
               call xdrfint_(ixdrf, ihpb(j), iret)
               if (iret.eq.0) goto 101
               call xdrfint_(ixdrf, jhpb(j), iret)
               if (iret.eq.0) goto 101
+           endif
             enddo
             call xdrffloat_(ixdrf,reini,iret)
             if (iret.eq.0) goto 101
             enddo
             call xdrffloat_(ixdrf,reini,iret)
             if (iret.eq.0) goto 101
@@ -243,10 +250,15 @@ c            write (iout,*) "nss",nss
             call flush(iout)
             if (iret.eq.0) goto 101
             do k=1,nss
             call flush(iout)
             if (iret.eq.0) goto 101
             do k=1,nss
+           if (dyn_ss) then
+            call xdrfint(ixdrf, idssb(k), iret)
+            call xdrfint(ixdrf, jdssb(k), iret)
+            else
               call xdrfint(ixdrf, ihpb(k), iret)
               if (iret.eq.0) goto 101
               call xdrfint(ixdrf, jhpb(k), iret)
               if (iret.eq.0) goto 101
               call xdrfint(ixdrf, ihpb(k), iret)
               if (iret.eq.0) goto 101
               call xdrfint(ixdrf, jhpb(k), iret)
               if (iret.eq.0) goto 101
+            endif
             enddo
             call xdrffloat(ixdrf,reini,iret)
             if (iret.eq.0) goto 101
             enddo
             call xdrffloat(ixdrf,reini,iret)
             if (iret.eq.0) goto 101
@@ -260,6 +272,10 @@ c            write (iout,*) "nss",nss
             energy(jj+1)=reini
             entfac(jj+1)=refree
             rmstb(jj+1)=rmsdev
             energy(jj+1)=reini
             entfac(jj+1)=refree
             rmstb(jj+1)=rmsdev
+#ifdef DEBUG
+            write (iout,*) "jj",jj+1," energy",energy(jj+1),
+     &         " entfac",entfac(jj+1)," rmsd",rmstb(jj+1)
+#endif
             do k=1,nres
               do l=1,3
                 c(l,k)=csingle(l,k)
             do k=1,nres
               do l=1,3
                 c(l,k)=csingle(l,k)
@@ -271,6 +287,7 @@ c            write (iout,*) "nss",nss
               enddo
             enddo
           endif
               enddo
             enddo
           endif
+C#define DEBUG
 #ifdef DEBUG
           write (iout,'(5hREAD ,i5,3f15.4,i10)') 
      &     jj+1,energy(jj+1),entfac(jj+1),
 #ifdef DEBUG
           write (iout,'(5hREAD ,i5,3f15.4,i10)') 
      &     jj+1,energy(jj+1),entfac(jj+1),
@@ -280,6 +297,7 @@ c            write (iout,*) "nss",nss
           write (iout,'(8f10.5)') ((c(j,i+nres),j=1,3),i=nnt,nct)
           call flush(iout)
 #endif
           write (iout,'(8f10.5)') ((c(j,i+nres),j=1,3),i=nnt,nct)
           call flush(iout)
 #endif
+C#undef DEBUG
           call add_new_cconf(jjj,jj,jj_old,icount,Next)
         enddo
   101   continue
           call add_new_cconf(jjj,jj,jj_old,icount,Next)
         enddo
   101   continue
@@ -296,9 +314,9 @@ c            write (iout,*) "nss",nss
 #endif
         endif
 #ifdef MPI
 #endif
         endif
 #ifdef MPI
-c#ifdef DEBUG  
+#ifdef DEBUG   
         write (iout,*) "jj_old",jj_old," jj",jj
         write (iout,*) "jj_old",jj_old," jj",jj
-c#endif
+#endif
         call write_and_send_cconf(icount,jj_old,jj,Next)
         call MPI_Send(0,1,MPI_INTEGER,Next,570,
      &             MPI_COMM_WORLD,IERROR)
         call write_and_send_cconf(icount,jj_old,jj,Next)
         call MPI_Send(0,1,MPI_INTEGER,Next,570,
      &             MPI_COMM_WORLD,IERROR)
@@ -379,7 +397,8 @@ c------------------------------------------------------------------------------
       chalen=int((nct-nnt+2)/symetr)
       call int_from_cart1(.false.)
       do j=nnt+1,nct
       chalen=int((nct-nnt+2)/symetr)
       call int_from_cart1(.false.)
       do j=nnt+1,nct
-        if (vbld(j).lt.2.0d0 .or. vbld(j).gt.5.0d0) then
+        if ((vbld(j).lt.2.0d0 .or. vbld(j).gt.5.0d0)
+     &      .and.(itype(j).ne.ntyp1)) then
          if (j.gt.2) then
           if (itel(j).ne.0 .and. itel(j-1).ne.0) then
           write (iout,*) "Conformation",jjj,jj+1
          if (j.gt.2) then
           if (itel(j).ne.0 .and. itel(j-1).ne.0) then
           write (iout,*) "Conformation",jjj,jj+1
@@ -404,7 +423,8 @@ c------------------------------------------------------------------------------
       enddo
       do j=nnt,nct
         itj=itype(j)
       enddo
       do j=nnt,nct
         itj=itype(j)
-        if (itype(j).ne.10 .and. (vbld(nres+j)-dsc(itj)).gt.2.0d0) then
+        if (itype(j).ne.10 .and. (vbld(nres+j)-dsc(iabs(itj))).gt.2.0d0
+     &  .and. itype(j).ne.ntyp1) then
           write (iout,*) "Conformation",jjj,jj+1
           write (iout,*) "Bad CA-SC bond length",j," ",vbld(nres+j)
           write (iout,*) "The Cartesian geometry is:"
           write (iout,*) "Conformation",jjj,jj+1
           write (iout,*) "Bad CA-SC bond length",j," ",vbld(nres+j)
           write (iout,*) "The Cartesian geometry is:"
@@ -534,6 +554,10 @@ c Master sends the portion of conformations that have been read in to the neighb
      &    MPI_REAL,Next,580,MPI_COMM_WORLD,IERROR)
 #endif
       call dawrite_ccoords(jj_old,jj,icbase)
      &    MPI_REAL,Next,580,MPI_COMM_WORLD,IERROR)
 #endif
       call dawrite_ccoords(jj_old,jj,icbase)
+#ifdef DEBUG
+      write (iout,*) "Processor",me," exit WRITE_AND_SEND_CONF"
+      call flush(iout)
+#endif
       return
       end
 c------------------------------------------------------------------------------
       return
       end
 c------------------------------------------------------------------------------
@@ -553,7 +577,7 @@ c------------------------------------------------------------------------------
       include "COMMON.VAR"
       include "COMMON.GEO"
       include "COMMON.CLUSTER"
       include "COMMON.VAR"
       include "COMMON.GEO"
       include "COMMON.CLUSTER"
-      integer i,j,k,icount,jj_old,jj,Previous,Next
+      integer i,j,k,l,icount,jj_old,jj,Previous,Next
       icount=1
 #ifdef DEBUG
       write (iout,*) "Processor",me," entered RECEIVE_AND_PASS_CONF"
       icount=1
 #ifdef DEBUG
       write (iout,*) "Processor",me," entered RECEIVE_AND_PASS_CONF"
@@ -598,8 +622,8 @@ c------------------------------------------------------------------------------
 #ifdef DEBUG
       write (iout,*) "Processor",me," received",icount," conformations"
       do i=1,icount
 #ifdef DEBUG
       write (iout,*) "Processor",me," received",icount," conformations"
       do i=1,icount
-        write (iout,'(8f10.4)') (allcart(l,k,i),l=1,3,k=1,nres)
-        write (iout,'(8f10.4)')((allcart(l,k,i+nres),l=1,3,k=nnt,nct)
+        write (iout,'(8f10.4)') ((allcart(l,k,i),l=1,3),k=1,nres)
+        write (iout,'(8f10.4)')((allcart(l,k,i+nres),l=1,3),k=nnt,nct)
         write (iout,'(e15.5,16i5)') entfac(i)
       enddo
 #endif
         write (iout,'(e15.5,16i5)') entfac(i)
       enddo
 #endif
@@ -627,10 +651,11 @@ c------------------------------------------------------------------------------
       integer i,j,ij,ii,iii
       integer len
       character*16 form,acc
       integer i,j,ij,ii,iii
       integer len
       character*16 form,acc
-      character*32 nam
+      character*80 nam
 c
 c Read conformations off a DA scratchfile.
 c
 c
 c Read conformations off a DA scratchfile.
 c
+C#define DEBUG
 #ifdef DEBUG
       write (iout,*) "DAREAD_COORDS"
       write (iout,*) "istart_conf",istart_conf," iend_conf",iend_conf
 #ifdef DEBUG
       write (iout,*) "DAREAD_COORDS"
       write (iout,*) "istart_conf",istart_conf," iend_conf",iend_conf
@@ -646,10 +671,17 @@ c
         write (iout,*) "Reading binary file, record",iii," ii",ii
         call flush(iout)
 #endif
         write (iout,*) "Reading binary file, record",iii," ii",ii
         call flush(iout)
 #endif
+        if (dyn_ss) then
+        read(icbase,rec=iii) ((allcart(j,i,ij),j=1,3),i=1,nres),
+     &    ((allcart(j,i,ij),j=1,3),i=nnt+nres,nct+nres),
+c     &    nss_all(ij),(ihpb_all(i,ij),jhpb_all(i,ij),i=1,nss),
+     &    entfac(ii),rmstb(ii)
+        else
         read(icbase,rec=iii) ((allcart(j,i,ij),j=1,3),i=1,nres),
      &    ((allcart(j,i,ij),j=1,3),i=nnt+nres,nct+nres),
      &    nss_all(ij),(ihpb_all(i,ij),jhpb_all(i,ij),i=1,nss),
      &    entfac(ii),rmstb(ii)
         read(icbase,rec=iii) ((allcart(j,i,ij),j=1,3),i=1,nres),
      &    ((allcart(j,i,ij),j=1,3),i=nnt+nres,nct+nres),
      &    nss_all(ij),(ihpb_all(i,ij),jhpb_all(i,ij),i=1,nss),
      &    entfac(ii),rmstb(ii)
+         endif
 #ifdef DEBUG
         write (iout,*) ii,iii,ij,entfac(ii)
         write (iout,'(8f10.5)') ((allcart(j,i,ij),j=1,3),i=1,nres)
 #ifdef DEBUG
         write (iout,*) ii,iii,ij,entfac(ii)
         write (iout,'(8f10.5)') ((allcart(j,i,ij),j=1,3),i=1,nres)
@@ -660,7 +692,10 @@ c
      &    jhpb_all(i,ij),i=1,nss)
         call flush(iout)
 #endif
      &    jhpb_all(i,ij),i=1,nss)
         call flush(iout)
 #endif
+C#undef DEBUG
       enddo
       enddo
+c      write (iout,*) "just before leave"
+      call flush(iout)
       return
       end
 c------------------------------------------------------------------------------
       return
       end
 c------------------------------------------------------------------------------
@@ -703,10 +738,17 @@ c
         write (iout,*) "Writing binary file, record",iii," ii",ii
         call flush(iout)
 #endif
         write (iout,*) "Writing binary file, record",iii," ii",ii
         call flush(iout)
 #endif
+       if (dyn_ss) then
+        write(unit_out,rec=iii) ((allcart(j,i,ij),j=1,3),i=1,nres),
+     &    ((allcart(j,i,ij),j=1,3),i=nnt+nres,nct+nres),
+c     &    nss_all(ij),(ihpb_all(i,ij),jhpb_all(i,ij),i=1,nss_all(ij))
+     &    entfac(ii),rmstb(ii)
+        else
         write(unit_out,rec=iii) ((allcart(j,i,ij),j=1,3),i=1,nres),
      &    ((allcart(j,i,ij),j=1,3),i=nnt+nres,nct+nres),
      &    nss_all(ij),(ihpb_all(i,ij),jhpb_all(i,ij),i=1,nss_all(ij)),
      &    entfac(ii),rmstb(ii)
         write(unit_out,rec=iii) ((allcart(j,i,ij),j=1,3),i=1,nres),
      &    ((allcart(j,i,ij),j=1,3),i=nnt+nres,nct+nres),
      &    nss_all(ij),(ihpb_all(i,ij),jhpb_all(i,ij),i=1,nss_all(ij)),
      &    entfac(ii),rmstb(ii)
+       endif
 #ifdef DEBUG
         write (iout,'(8f10.5)') ((allcart(j,i,ij),j=1,3),i=1,nres)
         write (iout,'(8f10.4)') ((allcart(j,i,ij),j=1,3),i=nnt+nres,
 #ifdef DEBUG
         write (iout,'(8f10.5)') ((allcart(j,i,ij),j=1,3),i=1,nres)
         write (iout,'(8f10.4)') ((allcart(j,i,ij),j=1,3),i=nnt+nres,
UNRESPACK 3.x