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

diff --git a/.gitignore b/.gitignore
index c0b1de6..5e03956 100644 (file)
--- a/.gitignore
+++ b/.gitignore
@@ -18,3 +18,4 @@ run/
 sympcheck/
 compinfo
 DIL/
+bin/unres/MD/unres_ifort_MPICH_GAB_czyt.exe

diff --git a/bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe b/bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe
deleted file mode 100755 (executable)
index 1069e64..0000000
Binary files a/bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe and /dev/null differ

diff --git a/bin/wham/wham_multparm-ham_rep-oldparm b/bin/wham/wham_multparm-ham_rep-oldparm
index 4a34607..6f60701 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 ca6210f..0857cd8 100644 (file)
--- a/source/cluster/wham/src/COMMON.SCCOR
+++ b/source/cluster/wham/src/COMMON.SCCOR
@@ -7,10 +7,11 @@ cc Parameters of the SCCOR term
       common/sccor/v1sccor(maxterm_sccor,3,20,20),
      &    v2sccor(maxterm_sccor,3,20,20),
      &    v0sccor(maxterm_sccor,20),
-     &    nterm_sccor(ntyp,ntyp),isccortyp(ntyp),nsccortyp,
-     &    nlor_sccor(ntyp,ntyp),vlor1sccor(maxterm_sccor,20,20),
+     &    vlor1sccor(maxterm_sccor,20,20),
      &    vlor2sccor(maxterm_sccor,20,20),
      &    vlor3sccor(maxterm_sccor,20,20),gloc_sc(3,0:maxres2,10),
      &    dcostau(3,3,3,maxres2),dsintau(3,3,3,maxres2),
      &    dtauangle(3,3,3,maxres2),dcosomicron(3,3,3,maxres2),
-     &    domicron(3,3,3,maxres2)
+     &    domicron(3,3,3,maxres2),
+     &    nterm_sccor(ntyp,ntyp),isccortyp(ntyp),nsccortyp,
+     &    nlor_sccor(ntyp,ntyp)

diff --git a/source/cluster/wham/src/int_from_cart1.f b/source/cluster/wham/src/int_from_cart1.f
index 4f768e1..7d266de 100644 (file)
--- a/source/cluster/wham/src/int_from_cart1.f
+++ b/source/cluster/wham/src/int_from_cart1.f
@@ -24,6 +24,9 @@
         enddo
         be=0.0D0
         if (i.gt.2) phi(i+1)=beta(i-2,i-1,i,i+1)
+        if (i.gt.2) tauangle(3,i+1)=beta(i+nres-1,i-1,i,i+nres)
+        if (i.gt.2) tauangle(1,i+1)=beta(i-1+nres,i-1,i,i+1)
+        if (i.gt.2) tauangle(2,i+1)=beta(i-2,i-1,i,i+nres)
         omeg(i)=beta(nres+i,i,maxres2,i+1)
         theta(i+1)=alpha(i-1,i,i+1)
         alph(i)=alpha(nres+i,i,maxres2)

diff --git a/source/wham/src/energy_p_new.F b/source/wham/src/energy_p_new.F
index 27f9010..cb4b7b0 100644 (file)
--- a/source/wham/src/energy_p_new.F
+++ b/source/wham/src/energy_p_new.F
@@ -4534,7 +4534,7 @@ c        amino-acid residues.
 C Set lprn=.true. for debugging
       lprn=.false.
 c      lprn=.true.
-c      write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor
+c      write (iout,*) "EBACK_SC_COR",itau_start,itau_end,nterm_sccor
       esccor=0.0D0
       do i=itau_start,itau_end
         esccor_ii=0.0D0

diff --git a/source/wham/src/int_from_cart.f b/source/wham/src/int_from_cart.f
index 12d0c9c..c0cd6e7 100644 (file)
--- a/source/wham/src/int_from_cart.f
+++ b/source/wham/src/int_from_cart.f
@@ -26,6 +26,10 @@
         enddo
         be=0.0D0
         if (i.gt.2) phi(i+1)=beta(i-2,i-1,i,i+1)
+        if (i.gt.2) tauangle(3,i+1)=beta(i+nres-1,i-1,i,i+nres)
+        if (i.gt.2) tauangle(1,i+1)=beta(i-1+nres,i-1,i,i+1)
+        if (i.gt.2) tauangle(2,i+1)=beta(i-2,i-1,i,i+nres)
+
         omeg(i)=beta(nres+i,i,maxres2,i+1)
         theta(i+1)=alpha(i-1,i,i+1)
         alph(i)=alpha(nres+i,i,maxres2)