Changeset cb47b9c for bgs.f


Ignore:
Timestamp:
11/19/09 11:29:16 (14 years ago)
Author:
baerbaer <baerbaer@…>
Branches:
master
Children:
2d5d396
Parents:
ffd2d46
Message:

Explicitly declare variables.

All variables should be declared so that we can remove the implicit statements
from the beginning of the INCL.H file.

git-svn-id: ​svn+ssh://svn.berlios.de/svnroot/repos/smmp/trunk@25 26dc1dd8-5c4e-0410-9ffe-d298b4865968

File:
1 edited

Legend:

Unmodified
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  • bgs.f

    rffd2d46 rcb47b9c  
    88! ****************************************************************
    99
    10 ! Subroutine initlund: Initializes data structures used frequently
    11 ! in connection with Biased Gaussian Steps and the energy functions
    12 ! from Anders Irback's protein folding model. Calls: none.
    13 !
    14       subroutine init_lund
    15       include 'INCL.H'
    16       include 'incl_lund.h'
    17       logical bgsposs
    18       do i=1,mxrs
    19          iN(i)=-1
    20          iCa(i)=-1
    21          iC(i)=-1
    22          iphi(i)=-34
    23          ipsi(i)=-35
    24       enddo
    25 !      print *,'total number of variables = ',nvr
    26 
    27       do i=1,ntlml
    28          npprs=1
    29          do j=ivrml1(i),ivrml1(i)+nvrml(i)-1
    30             mlvr(j)=i
    31             if (nmvr(j).eq.'phi') then
    32                iphi(npprs)=j
    33 ! Now if the residue is a proline, there is no phi angle in the variable
    34 ! list in SMMP, and so iphi(j) will remain at the initial value.
    35 ! So, make sure you never use iphi(i) for proline.
    36             endif
    37             if (nmvr(j).eq.'psi'.or.nmvr(j).eq.'pst') then
    38                ipsi(npprs)=j
    39                npprs=npprs+1
    40             endif
    41          enddo
    42          do j=irsml1(i),irsml2(i)
    43             iN(j)=iatrs1(j)
    44             do k=iatrs1(j),iatrs2(j)
    45                if (nmat(k)(1:2).eq.'ca') then
    46                   iCa(j)=k
    47                endif
    48                if (nmat(k)(1:1).eq.'c') then
    49                   iC(j)=k
    50                endif
    51             enddo
    52 !            print *,'determined phi,psi serial for residue',j,' as '
    53 !     #           ,iphi(j),ipsi(j)
    54          enddo
    55       enddo
    56       abgs=300.0
    57       bbgs=10.0
    58       bgsnvar=0
    59       do i=1,nvr
    60          if (bgsposs(i)) then
    61             bgsnvar=bgsnvar+1
    62             bgsvar(bgsnvar)=i
    63          endif
    64       enddo
    65       end
    6610
    6711! Checks if it is possible to perform a BGS update starting at the
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