Merge branch 'lipid' of mmka.chem.univ.gda.pl:unres into lipid

[unres.git] / source / wham / src-M / enecalc1.F

diff --git a/source/wham/src-M/enecalc1.F b/source/wham/src-M/enecalc1.F
index 8a52e49..36ef370 100644 (file)
--- a/source/wham/src-M/enecalc1.F
+++ b/source/wham/src-M/enecalc1.F
@@ -35,7 +35,7 @@
       double precision tole /1.0d-1/
       integer i,itj,ii,iii,j,k,l,licz
       integer ir,ib,ipar,iparm
-      integer iscor,islice
+      integer iscor,islice,scount_buff(0:99)
       real*4 csingle(3,maxres2)
       double precision energ
       double precision temp
@@ -170,7 +170,7 @@ C        write (iout,*) "tuz za energia"
 #undef DEBUG
 #ifdef DEBUG
         write (iout,'(2i5,21f8.2)') i,iparm,(energia(k),k=1,21)
-        write (iout,*) "ftors",ftors
+        write (iout,*) "ftors(1)",ftors(1)
         call briefout(i,energia(0))
         temp=1.0d0/(beta_h(ib,ipar)*1.987D-3)
         write (iout,*) "temp", temp
@@ -280,12 +280,15 @@ c     &   " snk",snk_p(iR,ib,ipar)
   121   continue
       enddo   
 #ifdef MPI
-      scount(me)=iii 
-      write (iout,*) "Me",me," scount",scount(me)
+      scount_buff(me)=iii 
+      write (iout,*) "Me",me," scount_buff",scount_buff(me)
       call flush(iout)
 c  Master gathers updated numbers of conformations written by all procs.
-      call MPI_AllGather( scount(me), 1, MPI_INTEGER, scount(0), 1, 
+c      call MPI_AllGather(MPI_IN_PLACE,1,MPI_DATATYPE_NULL,scount(0),1,
+c     &  MPI_INTEGER, WHAM_COMM, IERROR)
+      call MPI_AllGather( scount_buff(me), 1, MPI_INTEGER, scount(0), 1,
      &  MPI_INTEGER, WHAM_COMM, IERROR)
+
       indstart(0)=1
       indend(0)=scount(0)
       do i=1, Nprocs-1
@@ -371,7 +374,7 @@ c------------------------------------------------------------------------------
       double precision energ
       integer ilen,iroof
       external ilen,iroof
-      integer ir,ib,iparm
+      integer ir,ib,iparm, scount_buff(0:99)
       integer isecstr(maxres)
       write (licz2,'(bz,i2.2)') islice
       call opentmp(islice,ientout,bprotfile_temp)
@@ -676,8 +679,13 @@ c      write (iout,*) "xdrf3dfcoord"
 c      call flush(iout)
       call xdrfint_(ixdrf, nss, iret)
       do j=1,nss
-        call xdrfint_(ixdrf, ihpb(j), iret)
-        call xdrfint_(ixdrf, jhpb(j), iret)
+           if (dyn_ss) then
+            call xdrfint(ixdrf, idssb(j)+nres, iret)
+            call xdrfint(ixdrf, jdssb(j)+nres, iret)
+           else
+            call xdrfint_(ixdrf, ihpb(j), iret)
+            call xdrfint_(ixdrf, jhpb(j), iret)
+           endif
       enddo
       call xdrffloat_(ixdrf,real(eini),iret) 
       call xdrffloat_(ixdrf,real(efree),iret) 
@@ -688,8 +696,13 @@ c      call flush(iout)
 
       call xdrfint(ixdrf, nss, iret)
       do j=1,nss
-        call xdrfint(ixdrf, ihpb(j), iret)
-        call xdrfint(ixdrf, jhpb(j), iret)
+           if (dyn_ss) then
+            call xdrfint(ixdrf, idssb(j)+nres, iret)
+            call xdrfint(ixdrf, jdssb(j)+nres, iret)
+           else
+            call xdrfint(ixdrf, ihpb(j), iret)
+            call xdrfint(ixdrf, jhpb(j), iret)
+           endif
       enddo
       call xdrffloat(ixdrf,real(eini),iret) 
       call xdrffloat(ixdrf,real(efree),iret) 
@@ -733,11 +746,36 @@ c------------------------------------------------------------------------------
       endif
       call int_from_cart1(.false.)
       do j=nnt+1,nct
+        if (wliptran.gt.0d0) then
+        if (itype(j-1).ne.ntyp1 .and. itype(j).ne.ntyp1 .and.
+     &    (vbld(j).lt.2.0d0 .or. vbld(j).gt.5.3d0)) then
+          if (iprint.gt.0)
+     &    write (iout,*) "Bad CA-CA bond length",j," ",vbld(j),
+     &      " for conformation",ii,wliptran
+          if (iprint.gt.1) then
+            write (iout,*) "The Cartesian geometry is:"
+            write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres)
+            write (iout,'(8f10.5)') ((c(l,k+nres),l=1,3),k=nnt,nct)
+            write (iout,*) "The internal geometry is:"
+            write (iout,'(8f10.4)') (vbld(k),k=nnt+1,nct)
+            write (iout,'(8f10.4)') (vbld(k),k=nres+nnt,nres+nct)
+            write (iout,'(8f10.4)') (rad2deg*theta(k),k=3,nres)
+            write (iout,'(8f10.4)') (rad2deg*phi(k),k=4,nres)
+            write (iout,'(8f10.4)') (rad2deg*alph(k),k=2,nres-1)
+            write (iout,'(8f10.4)') (rad2deg*omeg(k),k=2,nres-1)
+          endif
+          if (iprint.gt.0) write (iout,*)
+     &      "This conformation WILL NOT be added to the database."
+          conf_check=.false.
+          return
+        endif
+
+        else
         if (itype(j-1).ne.ntyp1 .and. itype(j).ne.ntyp1 .and. 
      &    (vbld(j).lt.2.0d0 .or. vbld(j).gt.5.0d0)) then
           if (iprint.gt.0) 
      &    write (iout,*) "Bad CA-CA bond length",j," ",vbld(j),
-     &      " for conformation",ii
+     &      " for conformation",ii,wliptran
           if (iprint.gt.1) then
             write (iout,*) "The Cartesian geometry is:"
             write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres)
@@ -755,6 +793,7 @@ c------------------------------------------------------------------------------
           conf_check=.false.
           return
         endif
+        endif
       enddo
       do j=nnt,nct
         itj=itype(j)