From: Adam Kazimierz Sieradzan Date: Tue, 30 Oct 2012 12:12:10 +0000 (-0400) Subject: pseudosymetria D-aminokwasow dla potencjalow SCCOR X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=3dad03d6cf13c486395188f78daff2121cf8391c pseudosymetria D-aminokwasow dla potencjalow SCCOR --- diff --git a/bin/unres_clustMD_MPI-oldparm b/bin/unres_clustMD_MPI-oldparm index 107fecf..ce7443d 100755 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 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 --- 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 --- 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 --- 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 --- 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 --- 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 --- 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 --- 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 --- 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 --- 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 --- 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