Changeset bd2278d for regul.f


Ignore:
Timestamp:
09/05/08 11:49:42 (16 years ago)
Author:
baerbaer <baerbaer@…>
Branches:
master
Children:
fafe4d6
Parents:
2ebb8b6
Message:

Reformatting comments and continuation marks.

Fortran 90 and higher use ! to mark comments no matter where they are in the
code. The only valid continuation marker is &.
I also added the SMMP.kdevelop.filelist to the repository to make it easier
to use kdevelop.

git-svn-id: ​svn+ssh://svn.berlios.de/svnroot/repos/smmp/trunk@12 26dc1dd8-5c4e-0410-9ffe-d298b4865968

File:
1 edited

Legend:

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  • regul.f

    r2ebb8b6 rbd2278d  
    1 c**************************************************************
    2 c
    3 c This file contains the subroutines: regul
    4 c
    5 c Copyright 2003-2005  Frank Eisenmenger, U.H.E. Hansmann,
    6 c                      Shura Hayryan, Chin-Ku
    7 c Copyright 2007       Frank Eisenmenger, U.H.E. Hansmann,
    8 c                      Jan H. Meinke, Sandipan Mohanty
    9 c
    10 c **************************************************************
     1!**************************************************************
     2!
     3! This file contains the subroutines: regul
     4!
     5! Copyright 2003-2005  Frank Eisenmenger, U.H.E. Hansmann,
     6!                      Shura Hayryan, Chin-Ku
     7! Copyright 2007       Frank Eisenmenger, U.H.E. Hansmann,
     8!                      Jan H. Meinke, Sandipan Mohanty
     9!
     10! **************************************************************
    1111
    1212     
    1313      subroutine regul(nml, iter, nsteps, acc)
    1414
    15 c ----------------------------------------------------------
    16 c PURPOSE: regularization of PDB-structure into SMMP geometry
    17 c
    18 c          @param nml molecule to be regularized
    19 c          @param iter number of iterations during regularization
    20 c          @param nsteps maximum number of steps in minimization
    21 c          @param acc acceptance criterium for minimization
    22 c
    23 c CALLS:   minim, cnteny, outvar,rmsdopt
    24 c ----------------------------------------------------------
     15! ----------------------------------------------------------
     16! PURPOSE: regularization of PDB-structure into SMMP geometry
     17!
     18!          @param nml molecule to be regularized
     19!          @param iter number of iterations during regularization
     20!          @param nsteps maximum number of steps in minimization
     21!          @param acc acceptance criterium for minimization
     22!
     23! CALLS:   minim, cnteny, outvar,rmsdopt
     24! ----------------------------------------------------------
    2525
    2626      include 'INCL.H'
    2727      include 'INCP.H'
    2828     
    29 cf2py intent(in) nml
    30 cf2py intent(in) iter
    31 cf2py intent(in) nsteps
    32 cf2py intent(in) acc
     29!f2py intent(in) nml
     30!f2py intent(in) iter
     31!f2py intent(in) nsteps
     32!f2py intent(in) acc
    3333
    3434      dimension rm(3,3),av1(3),av2(3)
    … …  
    4141
    4242      write(*,'(/,a,2(a,f4.2),/)')
    43      #  ' ====================== Regularization only',
    44      #  '   Wt(energy) = ',wtey,'  Wt(regul.) = ',wtrg
     43     &  ' ====================== Regularization only',
     44     &  '   Wt(energy) = ',wtey,'  Wt(regul.) = ',wtrg
    4545
    4646      call minim(1, nsteps, acc)
    … …  
    5757      write(*,*) ' RMSD = ',rmsd
    5858
    59 c --------------------------------------- fix vars. defined in PDB
     59! --------------------------------------- fix vars. defined in PDB
    6060
    6161
    … …  
    6767
    6868      write(*,'(/,a,2(a,f4.2),/)')
    69      #  ' ====================== Internal Energy for Hydrogens only',
    70      #  '   Wt(energy) = ',wtey,'  Wt(regul.) = ',wtrg
     69     &  ' ====================== Internal Energy for Hydrogens only',
     70     &  '   Wt(energy) = ',wtey,'  Wt(regul.) = ',wtrg
    7171
    7272      call minim(1, nsteps, acc)
    … …  
    9595
    9696        write(*,'(/,a,i2,2(a,e11.3),/)')
    97      #    ' ================ Minimization #',it,
    98      #        '   Wt(energy) = ',wtey,'  Wt(regul.) = ',wtrg
     97     &    ' ================ Minimization #',it,
     98     &        '   Wt(energy) = ',wtey,'  Wt(regul.) = ',wtrg
    9999
    100100        call minim(1, nsteps, acc)
    … …  
    113113      call cnteny(nml)
    114114
    115 c      call outpdb(nml,12)
     115!      call outpdb(nml,12)
    116116
    117 c Output of dihedral angles of the regularized structure
     117! Output of dihedral angles of the regularized structure
    118118      write(*,*) 'Dihedral angles of the regularized structure;'
    119119      call outvar(nml, 'regd.var')
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