pseudosymetria D-aminokwasow dla potencjalow SCCOR

diff --git a/bin/unres_clustMD_MPI-oldparm b/bin/unres_clustMD_MPI-oldparm
index 107fecf..ce7443d 100755 (executable)
Binary files a/bin/unres_clustMD_MPI-oldparm and b/bin/unres_clustMD_MPI-oldparm differ

diff --git a/bin/wham/wham_multparm-ham_rep-oldparm b/bin/wham/wham_multparm-ham_rep-oldparm
index 81903af..3e7d413 100755 (executable)
Binary files a/bin/wham/wham_multparm-ham_rep-oldparm and b/bin/wham/wham_multparm-ham_rep-oldparm differ

diff --git a/source/cluster/wham/src/COMMON.SCCOR b/source/cluster/wham/src/COMMON.SCCOR
index d688382..1a4aa7f 100644 (file)
--- a/source/cluster/wham/src/COMMON.SCCOR
+++ b/source/cluster/wham/src/COMMON.SCCOR
@@ -6,7 +6,7 @@ cc Parameters of the SCCOR term
       integer nterm_sccor,isccortyp,nsccortyp,nlor_sccor
       common/sccor/v1sccor(maxterm_sccor,3,-ntyp:ntyp,-ntyp:ntyp),
      &    v2sccor(maxterm_sccor,3,-ntyp:ntyp,-ntyp:ntyp),
-     &    v0sccor(maxterm_sccor,-ntyp:ntyp),
+     &    v0sccor(maxterm_sccor,-ntyp:ntyp,-ntyp:ntyp),
      &    vlor1sccor(maxterm_sccor,-ntyp:ntyp,-ntyp:ntyp),
      &    vlor2sccor(maxterm_sccor,-ntyp:ntyp,-ntyp:ntyp),
      &    vlor3sccor(maxterm_sccor,-ntyp:ntyp,-ntyp:ntyp),

diff --git a/source/cluster/wham/src/parmread.F b/source/cluster/wham/src/parmread.F
index 20ac0e4..6f5f2d1 100644 (file)
--- a/source/cluster/wham/src/parmread.F
+++ b/source/cluster/wham/src/parmread.F
@@ -572,6 +572,10 @@ C
       read (isccor,*) nsccortyp
       read (isccor,*) (isccortyp(i),i=1,ntyp)
 c      write (iout,*) 'ntortyp',ntortyp
+      do i=-ntyp,-1
+        isccortyp(i)=-isccortyp(-i)
+      enddo
+      iscprol=isccortyp(20)
       maxinter=3
 cc maxinter is maximum interaction sites
       do l=1,maxinter
@@ -580,12 +584,52 @@ cc maxinter is maximum interaction sites
           read (isccor,*)
      &nterm_sccor(i,j),nlor_sccor(i,j)
           v0ijsccor=0.0d0
-          si=-1.0d0
-
+          v0ijsccor1=0.0d0
+          v0ijsccor2=0.0d0
+          v0ijsccor3=0.0d0 
+         si=-1.0d0
+          nterm_sccor(-i,j)=nterm_sccor(i,j)
+          nterm_sccor(-i,-j)=nterm_sccor(i,j)
+          nterm_sccor(i,-j)=nterm_sccor(i,j)
           do k=1,nterm_sccor(i,j)
             read (isccor,*) kk,v1sccor(k,l,i,j)
      &    ,v2sccor(k,l,i,j)
+            if (j.eq.iscprol) then
+             if (i.eq.isccortyp(10)) then
+             v1sccor(k,l,i,-j)=v1sccor(k,l,i,j)
+             v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j)
+             else
+             v1sccor(k,l,i,-j)=v1sccor(k,l,i,j)*0.5d0
+     &                        +v2sccor(k,l,i,j)*dsqrt(0.75d0)
+            v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j)*0.5d0
+     &                        +v1sccor(k,l,i,j)*dsqrt(0.75d0)
+              v1sccor(k,l,-i,-j)=v1sccor(k,l,i,j)
+              v2sccor(k,l,-i,-j)=-v2sccor(k,l,i,j)
+              v1sccor(k,l,-i,j)=v1sccor(k,l,i,-j)
+              v2sccor(k,l,-i,j)=-v2sccor(k,l,i,-j)
+              endif
+             else
+              if (i.eq.isccortyp(10)) then
+              v1sccor(k,l,i,-j)=v1sccor(k,l,i,j)
+              v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j)
+              else
+               if (j.eq.isccortyp(10)) then
+             v1sccor(k,l,-i,j)=v1sccor(k,l,i,j)
+             v2sccor(k,l,-i,j)=-v2sccor(k,l,i,j)
+               else
+             v1sccor(k,l,i,-j)=-v1sccor(k,l,i,j)
+             v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j)
+             v1sccor(k,l,-i,-j)=v1sccor(k,l,i,j)
+             v2sccor(k,l,-i,-j)=-v2sccor(k,l,i,j)
+             v1sccor(k,l,-i,j)=v1sccor(k,l,i,-j)
+             v2sccor(k,l,-i,j)=-v2sccor(k,l,i,-j)
+                endif
+               endif
+            endif
             v0ijsccor=v0ijsccor+si*v1sccor(k,l,i,j)
+            v0ijsccor1=v0ijsccor+si*v1sccor(k,l,-i,j)
+            v0ijsccor2=v0ijsccor+si*v1sccor(k,l,i,-j)
+            v0ijsccor3=v0ijsccor+si*v1sccor(k,l,-i,-j)
             si=-si
           enddo
           do k=1,nlor_sccor(i,j)
@@ -594,7 +638,10 @@ cc maxinter is maximum interaction sites
             v0ijsccor=v0ijsccor+vlor1sccor(k,i,j)/
      &(1+vlor3sccor(k,i,j)**2)
           enddo
-          v0sccor(i,j)=v0ijsccor
+           v0sccor(l,i,j)=v0ijsccor
+           v0sccor(l,-i,j)=v0ijsccor1
+           v0sccor(l,i,-j)=v0ijsccor2
+           v0sccor(l,-i,-j)=v0ijsccor3
         enddo
       enddo
       enddo

diff --git a/source/unres/src_MD/COMMON.SCCOR b/source/unres/src_MD/COMMON.SCCOR
index e29cb4c..154de36 100644 (file)
--- a/source/unres/src_MD/COMMON.SCCOR
+++ b/source/unres/src_MD/COMMON.SCCOR
@@ -6,7 +6,7 @@ cc Parameters of the SCCOR term
       integer nterm_sccor,isccortyp,nsccortyp,nlor_sccor
       common/sccor/v1sccor(maxterm_sccor,3,-ntyp:ntyp,-ntyp:ntyp),
      &    v2sccor(maxterm_sccor,3,-ntyp:ntyp,-ntyp:ntyp),
-     &    v0sccor(maxterm_sccor,-ntyp:ntyp),
+     &    v0sccor(maxterm_sccor,-ntyp:ntyp,-ntyp:ntyp),
      &    nterm_sccor(-ntyp:ntyp,-ntyp:ntyp),isccortyp(-ntyp:ntyp),
      &    nsccortyp,
      &    nlor_sccor(-ntyp:ntyp,-ntyp:ntyp),

diff --git a/source/unres/src_MD/cinfo.f b/source/unres/src_MD/cinfo.f
index bb5fadc..b4f5f47 100644 (file)
--- a/source/unres/src_MD/cinfo.f
+++ b/source/unres/src_MD/cinfo.f
@@ -1,10 +1,10 @@
 C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
-C 2 5 359
+C 2 5 360
       subroutine cinfo
       include 'COMMON.IOUNITS'
       write(iout,*)'++++ Compile info ++++'
-      write(iout,*)'Version 2.5 build 359'
-      write(iout,*)'compiled Fri Aug 24 05:18:51 2012'
+      write(iout,*)'Version 2.5 build 360'
+      write(iout,*)'compiled Tue Oct 30 07:49:26 2012'
       write(iout,*)'compiled by aks255@matrix.chem.cornell.edu'
       write(iout,*)'OS name:    Linux '
       write(iout,*)'OS release: 2.6.34.9-69.fc13.x86_64 '

diff --git a/source/unres/src_MD/energy_p_new_barrier.F b/source/unres/src_MD/energy_p_new_barrier.F
index 2755be8..c0ceab6 100644 (file)
--- a/source/unres/src_MD/energy_p_new_barrier.F
+++ b/source/unres/src_MD/energy_p_new_barrier.F
@@ -5972,7 +5972,7 @@ c      write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor
       esccor=0.0D0
       do i=itau_start,itau_end
         esccor_ii=0.0D0
-        if ((itype(i-2).eq.ntyp1).or(itype(i-1).eq.ntyp1)) cycle
+        if ((itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1)) cycle
         isccori=isccortyp(itype(i-2))
         isccori1=isccortyp(itype(i-1))
         phii=phi(i)

diff --git a/source/unres/src_MD/parmread.F b/source/unres/src_MD/parmread.F
index 1f1f211..e15c7ae 100644 (file)
--- a/source/unres/src_MD/parmread.F
+++ b/source/unres/src_MD/parmread.F
@@ -671,12 +671,21 @@ cc maxinter is maximum interaction sites
        do j=1,nsccortyp
          read (isccor,*,end=113,err=113) nterm_sccor(i,j),nlor_sccor(i,j)
           v0ijsccor=0.0d0
+          v0ijsccor1=0.0d0
+          v0ijsccor2=0.0d0
+          v0ijsccor3=0.0d0
           si=-1.0d0
-  
+          nterm_sccor(-i,j)=nterm_sccor(i,j)
+          nterm_sccor(-i,-j)=nterm_sccor(i,j)
+          nterm_sccor(i,-j)=nterm_sccor(i,j)  
          do k=1,nterm_sccor(i,j)
            read (isccor,*,end=113,err=113) kk,v1sccor(k,l,i,j)
      &    ,v2sccor(k,l,i,j)
             if (j.eq.iscprol) then
+              if (i.eq.isccortyp(10)) then
+              v1sccor(k,l,i,-j)=v1sccor(k,l,i,j)
+              v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j)
+              else
              v1sccor(k,l,i,-j)=v1sccor(k,l,i,j)*0.5d0
      &                        +v2sccor(k,l,i,j)*dsqrt(0.75d0)
              v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j)*0.5d0
@@ -685,15 +694,29 @@ cc maxinter is maximum interaction sites
              v2sccor(k,l,-i,-j)=-v2sccor(k,l,i,j)
              v1sccor(k,l,-i,j)=v1sccor(k,l,i,-j)
              v2sccor(k,l,-i,j)=-v2sccor(k,l,i,-j)          
+             endif
             else
+              if (i.eq.isccortyp(10)) then
+              v1sccor(k,l,i,-j)=v1sccor(k,l,i,j)
+              v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j)
+              else
+                if (j.eq.isccortyp(10)) then
+              v1sccor(k,l,-i,j)=v1sccor(k,l,i,j)
+              v2sccor(k,l,-i,j)=-v2sccor(k,l,i,j)
+                else
              v1sccor(k,l,i,-j)=-v1sccor(k,l,i,j)
              v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j)
              v1sccor(k,l,-i,-j)=v1sccor(k,l,i,j)
              v2sccor(k,l,-i,-j)=-v2sccor(k,l,i,j)
              v1sccor(k,l,-i,j)=v1sccor(k,l,i,-j)
              v2sccor(k,l,-i,j)=-v2sccor(k,l,i,-j)
-            endif 
+            endif
+             endif
+             endif 
             v0ijsccor=v0ijsccor+si*v1sccor(k,l,i,j)
+            v0ijsccor1=v0ijsccor+si*v1sccor(k,l,-i,j)
+            v0ijsccor2=v0ijsccor+si*v1sccor(k,l,i,-j)
+            v0ijsccor3=v0ijsccor+si*v1sccor(k,l,-i,-j)
             si=-si
           enddo
          do k=1,nlor_sccor(i,j)
@@ -702,7 +725,10 @@ cc maxinter is maximum interaction sites
             v0ijsccor=v0ijsccor+vlor1sccor(k,i,j)/
      &(1+vlor3sccor(k,i,j)**2)
           enddo
-          v0sccor(i,j)=v0ijsccor
+          v0sccor(l,i,j)=v0ijsccor
+          v0sccor(l,-i,j)=v0ijsccor1
+          v0sccor(l,i,-j)=v0ijsccor2
+          v0sccor(l,-i,-j)=v0ijsccor3  
         enddo
       enddo
       enddo

diff --git a/source/wham/src/cinfo.f b/source/wham/src/cinfo.f
index b55027a..ae9a3a6 100644 (file)
--- a/source/wham/src/cinfo.f
+++ b/source/wham/src/cinfo.f
@@ -1,10 +1,10 @@
 C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
-C 0 0 577
+C 0 0 578
       subroutine cinfo
       include 'COMMON.IOUNITS'
       write(iout,*)'++++ Compile info ++++'
-      write(iout,*)'Version 0.0 build 577'
-      write(iout,*)'compiled Fri Aug 24 06:35:31 2012'
+      write(iout,*)'Version 0.0 build 578'
+      write(iout,*)'compiled Tue Oct 30 08:00:06 2012'
       write(iout,*)'compiled by aks255@matrix.chem.cornell.edu'
       write(iout,*)'OS name:    Linux '
       write(iout,*)'OS release: 2.6.34.9-69.fc13.x86_64 '

diff --git a/source/wham/src/energy_p_new.F b/source/wham/src/energy_p_new.F
index 49ecf61..8303bc2 100644 (file)
--- a/source/wham/src/energy_p_new.F
+++ b/source/wham/src/energy_p_new.F
@@ -4578,9 +4578,8 @@ c      write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor
       esccor=0.0D0
       do i=itau_start,itau_end
         esccor_ii=0.0D0
-CC TU NIE MOZE BYC IABS DO ZMIANY JAK BEDA GOTOWE POTENCJALY AM1
-        isccori=isccortyp(iabs(itype(i-2)))
-        isccori1=isccortyp(iabs(itype(i-1)))
+        isccori=isccortyp((itype(i-2)))
+        isccori1=isccortyp((itype(i-1)))
         phii=phi(i)
 cccc  Added 9 May 2012
 cc Tauangle is torsional engle depending on the value of first digit 

diff --git a/source/wham/src/include_unres/COMMON.SCCOR b/source/wham/src/include_unres/COMMON.SCCOR
index efe2f80..33a865d 100644 (file)
--- a/source/wham/src/include_unres/COMMON.SCCOR
+++ b/source/wham/src/include_unres/COMMON.SCCOR
@@ -6,7 +6,7 @@ cc Parameters of the SCCOR term
       integer nterm_sccor,isccortyp,nsccortyp,nlor_sccor
       common /sccor/ v1sccor(maxterm_sccor,3,-ntyp:ntyp,-ntyp:ntyp),
      &    v2sccor(maxterm_sccor,3,-ntyp:ntyp,-ntyp:ntyp),
-     &    v0sccor(maxterm_sccor,-ntyp:ntyp),
+     &    v0sccor(maxterm_sccor,-ntyp:ntyp,-ntyp:ntyp),
      &    vlor1sccor(maxterm_sccor,-ntyp:ntyp,-ntyp:ntyp),
      &    vlor2sccor(maxterm_sccor,-ntyp:ntyp,-ntyp:ntyp),
      &    vlor3sccor(maxterm_sccor,-ntyp:ntyp,-ntyp:ntyp),

diff --git a/source/wham/src/parmread.F b/source/wham/src/parmread.F
index 618bf8a..29f1021 100644 (file)
--- a/source/wham/src/parmread.F
+++ b/source/wham/src/parmread.F
@@ -683,6 +683,10 @@ CCC
 C
       read (isccor,*) nsccortyp
       read (isccor,*) (isccortyp(i),i=1,ntyp)
+      do i=-ntyp,-1
+        isccortyp(i)=-isccortyp(-i)
+       enddo
+       iscprol=isccortyp(20)
 c      write (iout,*) 'ntortyp',ntortyp
       maxinter=3
 cc maxinter is maximum interaction sites
@@ -691,12 +695,52 @@ cc maxinter is maximum interaction sites
         do j=1,nsccortyp
           read (isccor,*) nterm_sccor(i,j),nlor_sccor(i,j)
           v0ijsccor=0.0d0
+          v0ijsccor1=0.0d0
+          v0ijsccor2=0.0d0
+          v0ijsccor3=0.0d0
           si=-1.0d0
-
+          nterm_sccor(-i,j)=nterm_sccor(i,j)
+          nterm_sccor(-i,-j)=nterm_sccor(i,j)
+          nterm_sccor(i,-j)=nterm_sccor(i,j)
           do k=1,nterm_sccor(i,j)
             read (isccor,*) kk,v1sccor(k,l,i,j)
      &    ,v2sccor(k,l,i,j)
+             if (j.eq.iscprol) then
+             if (i.eq.isccortyp(10)) then
+             v1sccor(k,l,i,-j)=v1sccor(k,l,i,j)
+             v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j)
+             else
+              v1sccor(k,l,i,-j)=v1sccor(k,l,i,j)*0.5d0
+     &                        +v2sccor(k,l,i,j)*dsqrt(0.75d0)
+             v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j)*0.5d0
+     &                        +v1sccor(k,l,i,j)*dsqrt(0.75d0)
+             v1sccor(k,l,-i,-j)=v1sccor(k,l,i,j)
+             v2sccor(k,l,-i,-j)=-v2sccor(k,l,i,j)
+             v1sccor(k,l,-i,j)=v1sccor(k,l,i,-j)
+             v2sccor(k,l,-i,j)=-v2sccor(k,l,i,-j)
+             endif
+            else
+             if (i.eq.isccortyp(10)) then
+             v1sccor(k,l,i,-j)=v1sccor(k,l,i,j)
+             v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j)
+             else
+               if (j.eq.isccortyp(10)) then
+             v1sccor(k,l,-i,j)=v1sccor(k,l,i,j)
+             v2sccor(k,l,-i,j)=-v2sccor(k,l,i,j)
+               else
+             v1sccor(k,l,i,-j)=-v1sccor(k,l,i,j)
+             v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j)
+             v1sccor(k,l,-i,-j)=v1sccor(k,l,i,j)
+             v2sccor(k,l,-i,-j)=-v2sccor(k,l,i,j)
+             v1sccor(k,l,-i,j)=v1sccor(k,l,i,-j)
+             v2sccor(k,l,-i,j)=-v2sccor(k,l,i,-j)
+                endif
+               endif
+             endif
             v0ijsccor=v0ijsccor+si*v1sccor(k,l,i,j)
+            v0ijsccor1=v0ijsccor+si*v1sccor(k,l,-i,j)
+            v0ijsccor2=v0ijsccor+si*v1sccor(k,l,i,-j)
+            v0ijsccor3=v0ijsccor+si*v1sccor(k,l,-i,-j)
             si=-si
           enddo
           do k=1,nlor_sccor(i,j)
@@ -705,7 +749,10 @@ cc maxinter is maximum interaction sites
             v0ijsccor=v0ijsccor+vlor1sccor(k,i,j)/
      &(1+vlor3sccor(k,i,j)**2)
           enddo
-          v0sccor(i,j)=v0ijsccor
+          v0sccor(l,i,j)=v0ijsccor
+          v0sccor(l,-i,j)=v0ijsccor1
+          v0sccor(l,i,-j)=v0ijsccor2
+          v0sccor(l,-i,-j)=v0ijsccor3   
         enddo
       enddo
       enddo