From: Bartlomiej Zaborowski <bartek.zaborowski@chem.univ.gda.pl>
Date: Tue, 20 Nov 2012 15:20:35 +0000 (-0500)
Subject: Merge branch 'adasko' into bartek with corrections
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=5b0e27e99ac1e61b8b155f3cc6351fac58c391ca

Merge branch 'adasko' into bartek with corrections

Conflicts:
	PARAM/pot_tor_G631_DIL_ext.parm
	bin/wham/wham_multparm-ham_rep-oldparm
	source/unres/src_MD-M/cinfo.f
	source/unres/src_MD/COMMON.SCCOR
	source/unres/src_MD/Makefile
	source/unres/src_MD/cinfo.f
	source/unres/src_MD/parmread.F
	source/unres/src_MD/readrtns.F
	source/wham/src-M/cinfo.f
	source/wham/src/Makefile
	source/wham/src/cinfo.f
	source/wham/src/enecalc1.F
	source/wham/src/energy_p_new.F
	source/wham/src/include_unres/COMMON.SCCOR
	source/wham/src/int_from_cart.f
	source/wham/src/parmread.F
---

5b0e27e99ac1e61b8b155f3cc6351fac58c391ca
diff --cc source/unres/src_MD/parmread.F
index 4729ca5,e15c7ae..54918a9
--- a/source/unres/src_MD/parmread.F
+++ b/source/unres/src_MD/parmread.F
@@@ -490,12 -558,16 +490,15 @@@ c      write (iout,*) 'ntortyp',ntorty
  C
  C 6/23/01 Read parameters for double torsionals
  C
 -      do iblock=1,2
 -      do i=0,ntortyp-1
 -        do j=-ntortyp+1,ntortyp-1
 -          do k=-ntortyp+1,ntortyp-1
 +      do i=1,ntortyp
 +        do j=1,ntortyp
 +          do k=1,ntortyp
              read (itordp,'(3a1)',end=114,err=114) t1,t2,t3
-             if (t1.ne.onelett(i) .or. t2.ne.onelett(j) 
-      &        .or. t3.ne.onelett(k)) then
+ c              write (iout,*) "OK onelett",
+ c     &         i,j,k,t1,t2,t3
+ 
+             if (t1.ne.toronelet(i) .or. t2.ne.toronelet(j) 
+      &        .or. t3.ne.toronelet(k)) then
                write (iout,*) "Error in double torsional parameter file",
       &         i,j,k,t1,t2,t3
  #ifdef MPI
@@@ -558,7 -657,12 +561,11 @@@ C Modified 11 May 2012 by Adask
  CCC
  C
        read (isccor,*,end=113,err=113) nsccortyp
 -#ifdef SCCORPDB
        read (isccor,*,end=113,err=113) (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
diff --cc source/wham/src/energy_p_new.F
index cb4b7b0,8303bc2..ab741cd
--- a/source/wham/src/energy_p_new.F
+++ b/source/wham/src/energy_p_new.F
@@@ -4467,12 -4499,20 +4497,14 @@@ c     lprn=.true
          phii1=phi(i+1)
          gloci1=0.0D0
          gloci2=0.0D0
+         iblock=1
+         if (iabs(itype(i+1)).eq.20) iblock=2
  C Regular cosine and sine terms
-         do j=1,ntermd_1(itori,itori1,itori2)
-           v1cij=v1c(1,j,itori,itori1,itori2)
-           v1sij=v1s(1,j,itori,itori1,itori2)
-           v2cij=v1c(2,j,itori,itori1,itori2)
-           v2sij=v1s(2,j,itori,itori1,itori2)
 -c c       do j=1,ntermd_1(itori,itori1,itori2,iblock)
 -c          v1cij=v1c(1,j,itori,itori1,itori2,iblock)
 -c          v1sij=v1s(1,j,itori,itori1,itori2,iblock)
 -c          v2cij=v1c(2,j,itori,itori1,itori2,iblock)
 -c          v2sij=v1s(2,j,itori,itori1,itori2,iblock)
+        do j=1,ntermd_1(itori,itori1,itori2,iblock)
+           v1cij=v1c(1,j,itori,itori1,itori2,iblock)
+           v1sij=v1s(1,j,itori,itori1,itori2,iblock)
+           v2cij=v1c(2,j,itori,itori1,itori2,iblock)
+           v2sij=v1s(2,j,itori,itori1,itori2,iblock)
 -
            cosphi1=dcos(j*phii)
            sinphi1=dsin(j*phii)
            cosphi2=dcos(j*phii1)
diff --cc source/wham/src/parmread.F
index 1b66ce0,29f1021..1c1c818
--- a/source/wham/src/parmread.F
+++ b/source/wham/src/parmread.F
@@@ -529,12 -591,13 +591,13 @@@ c      write (iout,*) 'ntortyp',ntorty
  C
  C 6/23/01 Read parameters for double torsionals
  C
-       do i=1,ntortyp
-         do j=1,ntortyp
-           do k=1,ntortyp
+       do iblock=1,2
+       do i=0,ntortyp-1
+         do j=-ntortyp+1,ntortyp-1
+           do k=-ntortyp+1,ntortyp-1
              read (itordp,'(3a1)') t1,t2,t3
 -            if (t1.ne.toronelet(i) .or. t2.ne.toronelet(j) 
 -     &        .or. t3.ne.toronelet(k)) then
 +            if (t1.ne.onelett(i) .or. t2.ne.onelett(j) 
 +     &        .or. t3.ne.onelett(k)) then
                write (iout,*) "Error in double torsional parameter file",
       &         i,j,k,t1,t2,t3
                 stop "Error in double torsional parameter file"