Merge branch 'prerelease-3.2.1'

[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 61b9504..3146448 100644 (file)
--- a/source/wham/src/wham_calc1.F
+++ b/source/wham/src/wham_calc1.F
@@ -92,6 +92,7 @@ c      parameter (MaxHdim=200000)
       character*2 licz2
       character*3 licz3
       character*128 nazwa
+      character*30 frm_write
       integer ilen
       external ilen
       write(licz2,'(bz,i2.2)') islice
@@ -531,8 +532,8 @@ c#endif
             do i=1,nR(ib,iparm)
               fi(i,ib,iparm)=fi(i,ib,iparm)-avefi
             enddo
-            write (iout,'(8f10.5)') (fi(i,ib,iparm),i=1,nR(ib,iparm))
-            write (iout,'(8f10.5)') (f(i,ib,iparm),i=1,nR(ib,iparm))
+            write (iout,'(6f15.5)') (fi(i,ib,iparm),i=1,nR(ib,iparm))
+            write (iout,'(6f15.5)') (f(i,ib,iparm),i=1,nR(ib,iparm))
           enddo
         enddo
 
@@ -732,7 +733,8 @@ C Determine the minimum energes for all parameter sets and temperatures
       do i=1,nParmSet
         write (iout,*) "Parameter set",i
         do j=1,nT_h(i)
-          write (iout,*) j,PotEmin_all(j,i)
+          write (iout,*) j,1.0d0/(1.987d-3*beta_h(j,i)),
+     &      PotEmin_all(j,i)
         enddo
       enddo
       write (iout,*) "potEmin_min",potEmin_min
@@ -990,24 +992,38 @@ c            write (iout,*) "ftprim",ftprim
 c            write (iout,*) "ftbis",ftbis
             betaT=1.0d0/(1.987D-3*betaT)
             if (betaT.ge.beta_h(1,iparm)) then
-              potEmin=potEmin_all(1,iparm)
-c              write(iout,*) "first",temper,potEmin
-            else if (betaT.lt.beta_h(nT_h(iparm),iparm)) then
-              potEmin=potEmin_all(nT_h(iparm),iparm)
-c              write (iout,*) "last",temper,potEmin
+              potEmin=potEmin_all(1,iparm)+
+     &         (potEmin_all(1,iparm)-potEmin_all(2,iparm))/ 
+     &         (1.0/beta_h(1,iparm)-1.0/beta_h(2,iparm))*
+     &         (1.0/betaT-1.0/beta_h(1,iparm))
+#ifdef DEBUG
+              write(iout,*) "first",temper,potEmin
+#endif
+            else if (betaT.le.beta_h(nT_h(iparm),iparm)) then
+              potEmin=potEmin_all(nT_h(iparm),iparm)+
+     &(potEmin_all(nT_h(iparm),iparm)-potEmin_all(nT_h(iparm)-1,iparm))/
+     &(1.0/beta_h(nT_h(iparm),iparm)-1.0/beta_h(nT_h(iparm)-1,iparm))*
+     &(1.0/betaT-1.0/beta_h(nt_h(iparm),iparm))
+#ifdef DEBUG
+              write (iout,*) "last",temper,potEmin
+#endif
             else
               do l=1,nT_h(iparm)-1
                 if (betaT.le.beta_h(l,iparm) .and.
      &              betaT.gt.beta_h(l+1,iparm)) then
                   potEmin=potEmin_all(l,iparm)
-c                  write (iout,*) "l",l,
-c     &             betaT,1.0d0/(1.987D-3*beta_h(l,iparm)),
-c     &             1.0d0/(1.987D-3*beta_h(l+1,iparm)),temper,potEmin
+#ifdef DEBUG
+                  write (iout,*) "l",l,
+     &             betaT,1.0d0/(1.987D-3*beta_h(l,iparm)),
+     &             1.0d0/(1.987D-3*beta_h(l+1,iparm)),temper,potEmin
+#endif
                   exit
                 endif
               enddo
             endif
-c            write (iout,*) ib," PotEmin",potEmin
+#ifdef DEBUG
+            write (iout,*) "k",k," potEmin",potEmin
+#endif
 #ifdef SPLITELE
             etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2+ft(1)*welec*ees
      &      +wvdwpp*evdw1
@@ -1341,6 +1357,9 @@ c            write (iout,*) ib," PotEmin",potEmin
             endif
           enddo
         endif
+
+c        write (iout,*) "i",i," potEmin",potEmin
+
         sumE(i,iparm)=sumE(i,iparm)/sumW(i,iparm)
         sumEbis(i,iparm)=(startGridT+i*delta_T)*sumEbis(i,iparm)/
      &    sumW(i,iparm)
@@ -1363,8 +1382,10 @@ c            write (iout,*) ib," 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,$)') sumEsq(i,iparm)-sumEbis(i,iparm),
+        write(frm_write,'( "(",i3,"e15.5,$)" )' ) nQ+2
+        write (34,frm_write) (sumQ(j,i,iparm),j=1,nQ+2)
+        write(frm_write,'( "(",i3,"e15.5,$)" )' ) (nQ+2)*2+1
+        write (34,frm_write) sumEsq(i,iparm)-sumEbis(i,iparm),
      &   (sumQsq(j,i,iparm),j=1,nQ+2),(sumEQ(j,i,iparm),j=1,nQ+2)
         write (34,*) 
       enddo