From: Bartlomiej Zaborowski <bartek.zaborowski@chem.univ.gda.pl>
Date: Wed, 23 Jan 2013 11:39:13 +0000 (+0100)
Subject: Mergowanie adasko do bartek
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=7fcc0efe632e299b8b944facdca6b9320c8c78da

Mergowanie adasko do bartek
Merge branch 'adasko' into bartek

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/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
---

7fcc0efe632e299b8b944facdca6b9320c8c78da
diff --cc bin/wham/wham_multparm-ham_rep-oldparm
index 6f60701,3e7d413..0000000
deleted file mode 100755,100755
Binary files differ
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/enecalc1.F
index c431153,ff45881..3695ba7
--- a/source/wham/src/enecalc1.F
+++ b/source/wham/src/enecalc1.F
@@@ -195,6 -195,11 +195,10 @@@ c        call pdbout(ii+1,beta_h(ib,ipa
       &         iii+1,indstart(me1)+iii," T",
       &         1.0d0/(1.987D-3*beta_h(ib,ipar))
                errmsg_count=errmsg_count+1
 -
+               call pdbout(indstart(me1)+iii,
+      & 1.0d0/(1.987D-3*beta_h(ib,ipar)),
+      &energia(0),eini,0.0d0,0.0d0)
+               call enerprint(energia(0),fT)
                if (errmsg_count.gt.maxerrmsg_count) 
       &          write (iout,*) "Too many warning messages"
                if (einicheck.gt.1) then
diff --cc source/wham/src/energy_p_new.F
index cb4b7b0,8303bc2..2b48cf6
--- a/source/wham/src/energy_p_new.F
+++ b/source/wham/src/energy_p_new.F
@@@ -4467,12 -4499,20 +4497,19 @@@ 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"