Changeset 6650a56


Ignore:
Timestamp:
11/19/09 11:29:38 (14 years ago)
Author:
baerbaer <baerbaer@…>
Branches:
master
Children:
32289cd
Parents:
30644a9
Message:

Explicitly declare variables.

git-svn-id: ​svn+ssh://svn.berlios.de/svnroot/repos/smmp/trunk@32 26dc1dd8-5c4e-0410-9ffe-d298b4865968

Files:
15 edited

Legend:

Unmodified
Added
Removed

  • EXAMPLES/Makefile

    r30644a9 r6650a56  
    1717# Linker flags
    1818# Default flags, e.g., for gfortran, g77
    19 L_FLAGS=-O2 -g
     19# L_FLAGS=-O2 -g
    2020# Flags for Intel's ifort
    21 # L_FLAGS=-O3 -axW -g
     21L_FLAGS=-O3 -axW -g
    2222# FLAGS for Cray
    2323# L_FLAGS=-fastsse -Mipa
    … …  
    2727# Compiler flags
    2828# Default flags, e.g., for gfortran, g77
    29 F_FLAGS=-c -O2 -g
     29# F_FLAGS=-c -O2 -g
    3030# Flags for Intel's ifort
    31 # F_FLAGS=-c -O3 -axW -g
     31F_FLAGS=-c -O3 -axW -g
    3232# Flags for debugging build
    3333# F_FLAGS=-c -O0 -g
    … …  
    3838# F_FLAGS=-c -fPIC -O3 -funroll-loops -mmmx -msse2 -msse -march=i686 -malign-double -fomit-frame-pointer
    3939# Select your compiler
    40 F90=gfortran
    41 #F90=ifort
     40# F90=gfortran
     41F90=ifort
    4242#F90=pgf90
    4343#F90=xlf

  • EXAMPLES/multicanonical.f

    r30644a9 r6650a56  
    3131!     Change the following directory path to where you want to put SMMP
    3232!     libraries of residues.
    33       libdir='../SMMP/'
     33      libdir='../../SMMP/'
    3434
    3535!!     Choose energy type with the following switch
    … …  
    5858      iabin = 1  ! =0: read from PDB-file
    5959                 ! =1: ab Initio from sequence (& variables)
    60       seqfile='enkefa.seq'
     60      seqfile='1vp.seq'
    6161!      varfile='EXAMPLES/enkefa.var'
    6262      varfile = ' '
    … …  
    7777      temp=1000.0
    7878
    79       call mulcan_par(nsweeps, nup, temp, kmin, kmax, binWidth, l_iter)
     79!      call mulcan_par(nsweeps, nup, temp, kmin, kmax, binWidth, l_iter)
    8080! Uncomment the following three lines to perform a multi canonical simulation with
    8181! the parameters stored in muca.d
    82 !       nmes = 1000
    83 !       call mulcan_sim(nmes, nsweeps, nmes, nup, kmin, kmax, binWidth,
    84 !      &                l_iter)
     82       nmes = 1000
     83       call mulcan_sim(nmes, nsweeps, nmes, nup, kmin, kmax, binWidth,
     84     &                l_iter)
    8585      end program multicanonical_main
    8686

  • INCP.H

    r30644a9 r6650a56  
    22! contents of a PDB file
    33! ......................
     4      integer MXCHP, MXRSP, MXATP, nchp, nchrsp, nrsp, irsatp, nrsatp
     5      integer natp, noatp
     6     
     7      double precision xatp, yatp, zatp
    48
    59      parameter (MXCHP =100,    ! max. no. of polypeptide chains

  • anneal.f

    r30644a9 r6650a56  
    3232!     external rand
    3333      external can_weight
     34     
     35      double precision bmin, bmax, db, dv, grnd, vr, addang, eol, energy
     36      double precision acz, ymin, vlvrm, rgy, ee, temp
     37
     38      integer nresi, i, iv, nsw, nemin, j
     39     
    3440!      parameter(lrand=.true.)
    3541!      parameter(nequi=100, nswp=100000,nmes=1000)

  • canon.f

    r30644a9 r6650a56  
    2727!     external rand
    2828      external can_weight
     29     
     30      double precision dv, grnd, vr, addang, eol, energy, acz, rgy, ee
     31
     32      integer i, iv, nsw, nhel, mhel, nbet, mbet, mhb
     33
    2934     
    3035      logical lrand
    … …  
    132137! CALLS: none
    133138!
     139      implicit none
     140      double precision beta, x
    134141
    135       implicit real*8 (a-h,o-z)
    136142
    137143      common/bet/beta

  • doc/manual.lyx

    r30644a9 r6650a56  
    1 #LyX 1.5.0rc2 created this file. For more info see http://www.lyx.org/
     1#LyX 1.5.6 created this file. For more info see http://www.lyx.org/
    22\lyxformat 276
    33\begin_document
    … …  
    3939\tracking_changes false
    4040\output_changes false
    41 \author "Jan H. Meinke"
     41\author ""
     42\author ""
    4243\end_header
    4344
    … …  
    25362537 original ECEPP/2/3 and FLEX potentials.
    25372538 However, it should be noted that SMMP has its own numeration of the atom
    2538  types and the types of torsions (see [1,2] for more details).
     2539 types and the types of torsions (see
     2540\begin_inset LatexCommand cite
     2541key "Eisenmenger2001,Eisenmenger2006"
     2542
     2543\end_inset
     2544
     2545 for more details).
    25392546\end_layout
    25402547

  • helix.f

    r30644a9 r6650a56  
    2727           
    2828      logical lhel,lbet
     29      double precision hlim, philim, psilim, hlim2, philim2, psilim2
     30      double precision xphi, xpsi
     31
     32      integer nhel, mhel, nbet, mbet, i, iv
    2933
    3034      parameter(hlim=30.0d0,philim=-70.0d0,psilim=-37.0d0)

  • incl_lund.h

    r30644a9 r6650a56  
     1      integer nhptyp, mxconr, mxcell, iN, iCa, iC, mlvr, iphi, ipsi
    12      parameter (nhptyp=3,mxconr=40,mxcell=125000)
    23      dimension iN(mxrs),iCa(mxrs),iC(mxrs),mlvr(mxvr)
    … …  
    1314      common /bgs_i/ bgsnvar,iph
    1415      common /bgs_r/ abgs,bbgs,dph, bgsvar
     16      integer ihpat, nhpat
    1517      dimension ihpat(mxrs,6),nhpat(mxrs)
    1618      double precision hpstrg
    … …  
    1820     
    1921      double precision exvk,exvcut,exvcut2
     22      integer matcon
    2023      dimension matcon(-mxconr:mxconr,mxat)
    2124
    … …  
    3033      dimension sig2exv(mxtyat,mxtyat)
    3134      dimension asaexv(mxtyat,mxtyat),bsaexv(mxtyat,mxtyat)
    32 
     35      integer lcp1, lcp2, ilpst, ilpnd
    3336      common /lundff/kbias,                                             &
    3437     &     epshb1,epshb2,powa,powb,sighb,cthb,                          &

  • init_lund.f90

    r30644a9 r6650a56  
    66    include 'INCL.H'
    77    include 'incl_lund.h'
     8    integer i, npprs, j, k
     9
    810    logical bgsposs
    911    do i=1,mxrs

  • minqsn.f

    r30644a9 r6650a56  
    5656! .............................................................
    5757
    58       implicit real*8 (a-h,o-z)
    59       implicit integer*4 (i-n)
     58      implicit none
     59
     60      double precision eps1, eps2, tiny, zero, dff, c, g, scal, h, fa, f
     61      double precision xa, x, ga, d, w, dga, di, fmin, gmin, stmin
     62      double precision stepub, steplb, acur, step, xb, fb, gb, gl1, gl2
     63      double precision si, dgb, sig
     64
     65      integer izero, ione, mxn, nfun, itr, i, n, n1, i1, j, isfv, maxfun
     66      integer ir
     67
    6068
    6169      parameter ( eps1=0.1d0,
    … …  
    249257! CALLS: none
    250258!
    251       implicit real*8 (a-h,o-z)
    252       implicit integer*4 (i-n)
     259      implicit none
     260
     261      double precision sig, ti, w, z, a, v, eps, tim, al, r, b, gm, y
     262
     263      integer mxn, n, ir, np, ij, mk, i, j, mm
    253264
    254265      dimension a(mxn*(mxn+1)/2),z(mxn),w(mxn)
    … …  
    373384! CALLS: none
    374385!
    375       implicit real*8 (a-h,o-z)
    376       implicit integer*4 (i-n)
     386      implicit none
     387      double precision w, z, v, a
     388
     389      integer mxn, ir, n, i, ij, i1, j, np, nip, ii, ip
    377390
    378391      dimension a(mxn*(mxn+1)/2),z(mxn),w(mxn)

  • mklist.f

    r30644a9 r6650a56  
    310310! ....................................................
    311311
    312       implicit integer*4 (i-n)
     312      implicit none
     313      integer mx, j, n, j1, l1, j2, l2, i1, i2, ja, k
    313314
    314315      dimension l1(mx),l2(mx)

  • mulcan_par_mod.f90

    r30644a9 r6650a56  
    4444      real*8, intent(in) :: binWidth, temp
    4545      logical,  intent(in) :: l_iter
    46 
     46     
     47      double precision :: grnd, addang, eol, energy
     48     
    4749      integer :: i,j
    4850      integer :: iv,nsw,muold
    … …  
    214216      real*8, allocatable :: xhist(:),g1(:),ent(:)
    215217      integer, allocatable :: ihist(:)
    216 
     218     
     219      double precision :: eol_old, x, grnd, addang, eol, energy, dham
     220
     221      integer :: nresi, nswm, nhy, nhx
    217222      integer :: i,j
    218223      integer :: iv,nsw,muold

  • opesol.f

    r30644a9 r6650a56  
    3232
    3333      include 'INCL.H'
    34 
     34      double precision xfvr, yfvr, zfvr, xfrvr, yfrvr, zfrvr, esolan, dx
     35      double precision dy, dz, xfat, yfat, zfat, xi, yi, zi, xfrat
     36      double precision yfrat, zfrat, xb, yb, zb, ex, ey, ez, xfiv, yfiv
     37      double precision zfiv, xfriv, yfriv, zfriv
     38
     39      integer ntlvr, nml, ix2, ifivr, ilavr, i, i1s, i1a, io, iv, it, ia
     40      integer ib, i2s, ims, i1, i2, i2a, iad, lad, ivw, j, i14
     41     
    3542      dimension xfat(mxat),yfat(mxat),zfat(mxat),
    3643     &          xfrat(mxat),yfrat(mxat),zfrat(mxat),
    … …  
    244251
    245252      include 'INCL.H'
     253     
     254      double precision del, vlvrx, ovr, eynw, esolan, gda, gdn
     255
     256      integer i, it, iv, nml
     257
    246258
    247259      parameter (del=1.d-6)

  • partem_p.f

    r30644a9 r6650a56  
    3838!     nmes:   number of Monte Carlo sweeps between measurments
    3939!     newsta: .true. for new simulations, .false. for re-start
    40 
     40      double precision temp, eavm, sph, geavm, gsph, dv, grnd, vr
     41      double precision addang, dummy, eol, energy, acz, rmsv, rmsdfun
     42      double precision rgy, ee, tmhb, dham, swp, wij, rd, e_final
     43
     44      integer ifrrm, nmes, nswp, num_rep, i, j, nresi, iold, inode
     45      integer intem, iv, jold, idum1, idum2, idum3, mpi_integer
     46      integer mpi_comm_world, ierr, mpi_double_precision, nsw, nequi
     47      integer nml, nhel, mhel, nbet, mbet, mhb, imhb, nctot, ncnat
     48      integer mpi_comm_null, k1, k, nu, no1, in, jn
     49     
    4150      dimension  eavm(MAX_PROC),sph(MAX_PROC),intem(MAX_PROC),
    4251     &     inode(MAX_PROC), geavm(MAX_PROC), gsph(MAX_PROC)

  • redstr.f

    r30644a9 r6650a56  
    2727! ..........................................................
    2828      integer ib, ie, l
     29      integer ln, is, ibegst, j, iendst
     30
    2931      character spr,blnk,str*(*),strn*(*)
    3032     
    … …  
    9193! .............................................................
    9294
    93       implicit integer*4 (i-n)
    94 
     95      implicit none
     96      integer i
    9597      character blnk,str*(*)
    9698      data blnk/' '/
    … …  
    117119! ..............................................................
    118120
    119       implicit integer*4 (i-n)
    120 
     121      implicit none
     122      integer i
    121123      character blnk,str*(*)
    122124      data blnk/' '/
    … …  
    146148! ..........................................
    147149
    148       implicit integer*4 (i-n)
    149 
     150      implicit none
     151      integer mxd, ib, ibegst, ie, iendst, il, i0, i9, i, ii, in
    150152      parameter (mxd=9)                 ! max. # of digits
    151153
    … …  
    186188! ..........................................
    187189
    188       implicit integer*4 (i-n)
    189 
     190      implicit none
     191      integer mxd, mxap, mxip, ib, ibegst, ie, iendst, il, ip, ibp
    190192      parameter (mxd =17,   ! max. # of digits
    191193     &           mxap= 6,   ! max. # of digits after period
    … …  
    292294
    293295      integer lun
    294 
     296      integer i, ibegst, j, k
    295297      logical exs
    296298      character*(*) filnam,stat,format
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