corrections of max... ranges of arrays

[unres4.git] / source / wham / io_wham.f90

diff --git a/source/wham/io_wham.f90 b/source/wham/io_wham.f90
index 23530b6..399dc1a 100644 (file)
--- a/source/wham/io_wham.f90
+++ b/source/wham/io_wham.f90
@@ -294,8 +294,8 @@
 
       use geometry_data
       use energy_data
-      use control_data, only: maxtor,maxterm,maxlor,maxterm_sccor,&
-          maxtermd_1,maxtermd_2,maxthetyp,maxthetyp1
+      use control_data, only: maxterm,maxlor,maxterm_sccor,& !maxtor
+          maxtermd_1,maxtermd_2 !,maxthetyp,maxthetyp1
       use MD_data
 !el      use MPI_data
 !el      use map_data
@@ -683,27 +683,27 @@ allocate(ww(max_eneW))
 
 !----------------------------------------------------
       allocate(ithetyp(-ntyp1:ntyp1)) !(-ntyp1:ntyp1)
-      allocate(aa0thet(-maxthetyp1:maxthetyp1,&
-        -maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2))
+      allocate(aa0thet(-nthetyp-1:nthetyp+1,&
+        -nthetyp-1:nthetyp+1,-nthetyp-1:nthetyp+1,2))
 !(-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2)
-      allocate(aathet(ntheterm,-maxthetyp1:maxthetyp1,&
-        -maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2))
+      allocate(aathet(ntheterm,-nthetyp-1:nthetyp+1,&
+        -nthetyp-1:nthetyp+1,-nthetyp-1:nthetyp+1,2))
 !(maxtheterm,-maxthetyp1:maxthetyp1,&
 !        -maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2)
-      allocate(bbthet(nsingle,ntheterm2,-maxthetyp1:maxthetyp1,&
-        -maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2))
-      allocate(ccthet(nsingle,ntheterm2,-maxthetyp1:maxthetyp1,&
-        -maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2))
-      allocate(ddthet(nsingle,ntheterm2,-maxthetyp1:maxthetyp1,&
-        -maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2))
-      allocate(eethet(nsingle,ntheterm2,-maxthetyp1:maxthetyp1,&
-        -maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2))
+      allocate(bbthet(nsingle,ntheterm2,-nthetyp-1:nthetyp+1,&
+        -nthetyp-1:nthetyp+1,-nthetyp-1:nthetyp+1,2))
+      allocate(ccthet(nsingle,ntheterm2,-nthetyp-1:nthetyp+1,&
+        -nthetyp-1:nthetyp+1,-nthetyp-1:nthetyp+1,2))
+      allocate(ddthet(nsingle,ntheterm2,-nthetyp-1:nthetyp+1,&
+        -nthetyp-1:nthetyp+1,-nthetyp-1:nthetyp+1,2))
+      allocate(eethet(nsingle,ntheterm2,-nthetyp-1:nthetyp+1,&
+        -nthetyp-1:nthetyp+1,-nthetyp-1:nthetyp+1,2))
 !(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1,&
 !        -maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2)
-      allocate(ffthet(ndouble,ndouble,ntheterm3,-maxthetyp1:maxthetyp1,&
-        -maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2))
-      allocate(ggthet(ndouble,ndouble,ntheterm3,-maxthetyp1:maxthetyp1,&
-        -maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2))
+      allocate(ffthet(ndouble,ndouble,ntheterm3,-nthetyp-1:nthetyp+1,&
+        -nthetyp-1:nthetyp+1,-nthetyp-1:nthetyp+1,2))
+      allocate(ggthet(ndouble,ndouble,ntheterm3,-nthetyp-1:nthetyp+1,&
+        -nthetyp-1:nthetyp+1,-nthetyp-1:nthetyp+1,2))
 !(maxdouble,maxdouble,maxtheterm3,-maxthetyp1:maxthetyp1,&
 !        -maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2))
 
@@ -713,34 +713,15 @@ allocate(ww(max_eneW))
         ithetyp(i)=-ithetyp(-i)
       enddo
 !      write (iout,*) "tu dochodze"
-      do iblock=1,2
-      do i=-maxthetyp,maxthetyp
-        do j=-maxthetyp,maxthetyp
-          do k=-maxthetyp,maxthetyp
-            aa0thet(i,j,k,iblock)=0.0d0
-            do l=1,ntheterm
-              aathet(l,i,j,k,iblock)=0.0d0
-            enddo
-            do l=1,ntheterm2
-              do m=1,nsingle
-                bbthet(m,l,i,j,k,iblock)=0.0d0
-                ccthet(m,l,i,j,k,iblock)=0.0d0
-                ddthet(m,l,i,j,k,iblock)=0.0d0
-                eethet(m,l,i,j,k,iblock)=0.0d0
-              enddo
-            enddo
-            do l=1,ntheterm3
-              do m=1,ndouble
-                do mm=1,ndouble
-                 ffthet(mm,m,l,i,j,k,iblock)=0.0d0
-                 ggthet(mm,m,l,i,j,k,iblock)=0.0d0
-                enddo
-              enddo
-            enddo
-          enddo
-        enddo
-      enddo
-      enddo
+      aa0thet(:,:,:,:)=0.0d0
+      aathet(:,:,:,:,:)=0.0d0
+      bbthet(:,:,:,:,:,:)=0.0d0
+      ccthet(:,:,:,:,:,:)=0.0d0
+      ddthet(:,:,:,:,:,:)=0.0d0
+      eethet(:,:,:,:,:,:)=0.0d0
+      ffthet(:,:,:,:,:,:,:)=0.0d0
+      ggthet(:,:,:,:,:,:,:)=0.0d0
+
       do iblock=1,2
       do i=0,nthetyp
         do j=-nthetyp,nthetyp