wham gfortran single chain corrections

[unres.git] / source / wham / src / wham_calc1.F

diff --git a/source/wham/src/wham_calc1.F b/source/wham/src/wham_calc1.F
index ee340a7..a15186d 100644 (file)
--- a/source/wham/src/wham_calc1.F
+++ b/source/wham/src/wham_calc1.F
@@ -1086,6 +1086,8 @@ c            write (iout,*) "ftbis",ftbis
      &      +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc
      &      +edihcnstr+ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
      &      +wbond*estr+ehomology_constr
+     &      +wdfa_dist*edfadis
+     &      +wdfa_tor*edfator+wdfa_nei*edfanei+wdfa_beta*edfabet
             eprim=ftprim(6)*evdw_t+ftprim(1)*welec*ees
      &            +ftprim(1)*wtor*etors+
      &            ftprim(3)*wcorr*ecorr+ftprim(4)*wcorr5*ecorr5+
@@ -1109,6 +1111,8 @@ c            write (iout,*) "ftbis",ftbis
      &      +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc+edihcnstr
      &      +ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
      &      +wbond*estr+ehomology_constr
+     &      +wdfa_dist*edfadis
+     &      +wdfa_tor*edfator+wdfa_nei*edfanei+wdfa_beta*edfabet
             eprim=ftprim(6)*evdw_t+ftprim(1)*welec*(ees+evdw1)
      &           +ftprim(1)*wtor*etors+
      &            ftprim(3)*wcorr*ecorr+ftprim(4)*wcorr5*ecorr5+
@@ -1440,9 +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)