zmiany, wylaczenie diagnostyki, dzialajacy WHAM

[unres.git] / source / unres / src_MD-M / MREMD.F

diff --git a/source/unres/src_MD-M/MREMD.F b/source/unres/src_MD-M/MREMD.F
index d9ddba2..df51b13 100644 (file)
--- a/source/unres/src_MD-M/MREMD.F
+++ b/source/unres/src_MD-M/MREMD.F
@@ -527,6 +527,7 @@ c Variable time step algorithm.
             enddo
 C            print *,'przed returnbox'
             call returnbox
+C            call enerprint(remd_ene(0,i))
             do i=1,nres*2
              do j=1,3
               c_cache(j,i,ntwx_cache)=c(j,i)
@@ -832,7 +833,7 @@ c     &          remd_t_bath(iex)
                call rescale_weights(remd_t_bath(iex))
 
 c               write (iout,*) "0,i",remd_t_bath(iex)
-c               call enerprint(remd_ene(0,i))
+               call enerprint(remd_ene(0,i))
 
                call sum_energy(remd_ene(0,i),.false.)
 c               write (iout,*) "ene_i_iex",remd_ene(0,i)
@@ -1935,8 +1936,8 @@ C             print *,'diff', difference
               nojumpval=0
               endif
               endif
-              c(j,k)=c(j,k)+nojumpval*boxxsize
-              c(j,k+nres)=c(j,k+nres)+nojumpval*boxxsize
+              c(j,i)=c(j,i)+nojumpval*boxxsize
+              c(j,i+nres)=c(j,i+nres)+nojumpval*boxxsize
          enddo
        nojumpval=0
         do i=2,nres
@@ -1952,13 +1953,13 @@ C             print *,'diff', difference
               nojumpval=0
               endif
              endif
-              c(j,k)=c(j,k)+nojumpval*boxxsize
-              c(j,k+nres)=c(j,k+nres)+nojumpval*boxxsize
+              c(j,i)=c(j,i)+nojumpval*boxxsize
+              c(j,i+nres)=c(j,i+nres)+nojumpval*boxxsize
          enddo
 
-        do i=1,nres
-        write(*,*) 'after no jump', i,j,c(j,i)
-        enddo
+C        do i=1,nres
+C        write(*,*) 'after no jump', i,j,c(j,i)
+C        enddo
 
 C NOW Y dimension
         j=2
@@ -2002,8 +2003,8 @@ C NOW Y dimension
               nojumpval=0
               endif
            endif
-              c(j,k)=c(j,k)+nojumpval*boxysize
-              c(j,k+nres)=c(j,k+nres)+nojumpval*boxysize
+              c(j,i)=c(j,i)+nojumpval*boxysize
+              c(j,i+nres)=c(j,i+nres)+nojumpval*boxysize
          enddo
       nojumpval=0
         do i=2,nres
@@ -2019,8 +2020,8 @@ C NOW Y dimension
               nojumpval=0
               endif
             endif
-              c(j,k)=c(j,k)+nojumpval*boxysize
-              c(j,k+nres)=c(j,k+nres)+nojumpval*boxysize
+              c(j,i)=c(j,i)+nojumpval*boxysize
+              c(j,i+nres)=c(j,i+nres)+nojumpval*boxysize
          enddo
 
         j=3
@@ -2064,8 +2065,8 @@ C NOW Y dimension
               nojumpval=0
               endif
             endif
-              c(j,k)=c(j,k)+nojumpval*boxzsize
-              c(j,k+nres)=c(j,k+nres)+nojumpval*boxzsize
+              c(j,i)=c(j,i)+nojumpval*boxzsize
+              c(j,i+nres)=c(j,i+nres)+nojumpval*boxzsize
          enddo
        nojumpval=0
         do i=2,nres
@@ -2081,8 +2082,8 @@ C NOW Y dimension
               nojumpval=0
               endif
             endif
-              c(j,k)=c(j,k)+nojumpval*boxzsize
-              c(j,k+nres)=c(j,k+nres)+nojumpval*boxzsize
+              c(j,i)=c(j,i)+nojumpval*boxzsize
+              c(j,i+nres)=c(j,i+nres)+nojumpval*boxzsize
          enddo
 
         return