Zabijanie robakow znalezionych przez Pawla w WHAMie

dodanie licznie katow tau w int_from_cart oraz diagonostyki w przypadku
gdy liczona energia jest odmienna od energii czytanej

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/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/wham/src/cinfo.f b/source/wham/src/cinfo.f
index 5642820..aa9c622 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 0 567
+C 0 0 569
       subroutine cinfo
       include 'COMMON.IOUNITS'
       write(iout,*)'++++ Compile info ++++'
-      write(iout,*)'Version 0.0 build 567'
-      write(iout,*)'compiled Thu Jul  5 04:03:19 2012'
+      write(iout,*)'Version 0.0 build 569'
+      write(iout,*)'compiled Fri Jul  6 03:16:39 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 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)