From b0f11f0e17a1bb899874a79f2db86002947245dc Mon Sep 17 00:00:00 2001
From: Cezary Czaplewski <czarek@chem.univ.gda.pl>
Date: Fri, 20 Mar 2020 03:01:04 +0100
Subject: [PATCH] dock wham diff

---
 ctest/dock/wham_check.sh                          |    4 ++--
 source/cluster/wham/src-M-SAXS-homology/probabl.F |    1 +
 source/wham/src-M-SAXS-homology/energy_p_new.F    |   18 +++++++++---------
 3 files changed, 12 insertions(+), 11 deletions(-)

diff --git a/ctest/dock/wham_check.sh b/ctest/dock/wham_check.sh
index 1cb888c..bdd5445 100755
--- a/ctest/dock/wham_check.sh
+++ b/ctest/dock/wham_check.sh
@@ -25,12 +25,12 @@ echo 'average rms for T<280 ' $rms
   error=1
  fi
 
- if [ `echo "a=$max-293;if(0>a)a*=-1;a>10.0"|bc -l` != "0" ]; then
+ if [ `echo "a=$max-268;if(0>a)a*=-1;a>10.0"|bc -l` != "0" ]; then
   echo 'ERROR wrong T max of Cv(T) by more than 10 K'
   error=1
  fi
 
- if [ `echo "a=$rms-9.3;if(0>a)a*=-1;a>0.2"|bc -l` != "0" ]; then
+ if [ `echo "a=$rms-2.2;if(0>a)a*=-1;a>0.2"|bc -l` != "0" ]; then
   echo 'ERROR wrong average rms for T<280 by more than 0.2'
   error=1
  fi
diff --git a/source/cluster/wham/src-M-SAXS-homology/probabl.F b/source/cluster/wham/src-M-SAXS-homology/probabl.F
index a3a664b..a26d67a 100644
--- a/source/cluster/wham/src-M-SAXS-homology/probabl.F
+++ b/source/cluster/wham/src-M-SAXS-homology/probabl.F
@@ -139,6 +139,7 @@ C          call flush(iout)
           write (structure(9:),'(bz,i6.6)') i
           call TMscore_sub(rmsdev,gdt_ts_tb(i),
      &    gdt_ha_tb(i),tmscore_tb(i),Structure,.false.)
+#define DEBUG 
 #ifdef DEBUG
           write (iout,*) rmsdev,gdt_ts_tb(i),gdt_ha_tb(i),
      &      tmscore_tb(i)
diff --git a/source/wham/src-M-SAXS-homology/energy_p_new.F b/source/wham/src-M-SAXS-homology/energy_p_new.F
index 6abf7f0..1842afd 100644
--- a/source/wham/src-M-SAXS-homology/energy_p_new.F
+++ b/source/wham/src-M-SAXS-homology/energy_p_new.F
@@ -5479,14 +5479,14 @@ C        if (itype(i-1).eq.ntyp1) cycle
           coskt(k)=dcos(k*theti2)
           sinkt(k)=dsin(k*theti2)
         enddo
-        if (i.eq.3) then 
-          phii=0.0d0
-          ityp1=nthetyp+1
-          do k=1,nsingle
-            cosph1(k)=0.0d0
-            sinph1(k)=0.0d0
-          enddo
-        else
+cu        if (i.eq.3) then 
+cu          phii=0.0d0
+cu          ityp1=nthetyp+1
+cu          do k=1,nsingle
+cu            cosph1(k)=0.0d0
+cu            sinph1(k)=0.0d0
+cu          enddo
+cu        else
         if (i.gt.3 .and. itype(i-3).ne.ntyp1) then
 #ifdef OSF
           phii=phi(i)
@@ -5508,7 +5508,7 @@ c          ityp1=nthetyp+1
             sinph1(k)=0.0d0
           enddo 
         endif
-        endif
+cu        endif
         if (i.lt.nres .and. itype(i+1).ne.ntyp1) then
 #ifdef OSF
           phii1=phi(i+1)
-- 
1.7.9.5