From: Cezary Czaplewski <czarek@chem.univ.gda.pl>
Date: Tue, 2 Apr 2019 11:23:18 +0000 (+0200)
Subject: wham gfortran single chain corrections
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=c131b73555ef3436ee4f01794133097fd341d3b6;hp=9e9f8ac5d9fb1abbf39cab7f2a3293bbe991a8d4;p=unres.git

wham gfortran single chain corrections
---

diff --git a/source/wham/src/energy_p_new.F b/source/wham/src/energy_p_new.F
index 4cd3819..0e50c7f 100644
--- a/source/wham/src/energy_p_new.F
+++ b/source/wham/src/energy_p_new.F
@@ -116,13 +116,29 @@ c      write(iout,*) "TEST_ENE1 constr_homology=",constr_homology
 c      write(iout,*) "TEST_ENE1 ehomology_constr=",ehomology_constr
 
 C     BARTEK for dfa test!
-      if (wdfa_dist.gt.0) call edfad(edfadis)
+      if (wdfa_dist.gt.0) then
+        call edfad(edfadis)
+      else
+        edfadis=0.0d0
+      endif
 c      write(iout,*)'edfad is finished!', wdfa_dist,edfadis
-      if (wdfa_tor.gt.0) call edfat(edfator)
+      if (wdfa_tor.gt.0) then
+        call edfat(edfator)
+      else
+        edfator=0.0d0
+      endif
 c      write(iout,*)'edfat is finished!', wdfa_tor,edfator
-      if (wdfa_nei.gt.0) call edfan(edfanei)
+      if (wdfa_nei.gt.0) then
+        call edfan(edfanei)
+      else
+        edfanei=0.0d0
+      endif
 c      write(iout,*)'edfan is finished!', wdfa_nei,edfanei
-      if (wdfa_beta.gt.0) call edfab(edfabet)
+      if (wdfa_beta.gt.0) then
+        call edfab(edfabet)
+      else
+        edfabet=0.0d0
+      endif
 c      write(iout,*)'edfab is finished!', wdfa_beta,edfabet
 
 c      write (iout,*) "ft(6)",fact(6)," evdw",evdw," evdw_t",evdw_t
diff --git a/source/wham/src/wham_calc1.F b/source/wham/src/wham_calc1.F
index 41f42bc..a15186d 100644
--- a/source/wham/src/wham_calc1.F
+++ b/source/wham/src/wham_calc1.F
@@ -1444,9 +1444,16 @@ c        write (iout,*) "i",i," potEmin",potEmin
         write (iout,*) 
         write (34,'(f7.1,2f15.5,$)') startGridT+i*delta_T,
      &   sumW(i,iparm),sumE(i,iparm)
-        write (34,'(f10.5,$)') (sumQ(j,i,iparm),j=1,nQ+2)
-        write (34,'(e15.5,$)') sumEsq(i,iparm)-sumEbis(i,iparm),
-     &   (sumQsq(j,i,iparm),j=1,nQ+2),(sumEQ(j,i,iparm),j=1,nQ+2)
+        do j=1,nQ+2
+         write (34,'(f10.5,$)') sumQ(j,i,iparm)
+        enddo
+        write (34,'(e15.5,$)') sumEsq(i,iparm)-sumEbis(i,iparm)
+        do j=1,nQ+2
+          write (34,'(e15.5,$)') sumQsq(j,i,iparm)
+        enddo
+        do j=1,nQ+2
+          write (34,'(e15.5,$)') sumEQ(j,i,iparm)
+        enddo
         write (34,*) 
       enddo
       close(34)