+++ /dev/null
- module wham_data
-!---------------------------------------------------------------------------
-!---------------------------------------------------------------------------
- integer,parameter :: max_eneW=21
- integer,parameter :: maxQ=1
- integer,parameter :: maxQ1=MaxQ+2
- integer,parameter :: max_parm=1
- integer,parameter :: MaxSlice=40
- integer,parameter :: MaxN=100
- integer,parameter :: MaxR=1
- integer,parameter :: MaxT_h=32
- integer,parameter :: maxstr=200000
- integer,parameter :: maxfile_prot=100
-! Maximum number of structures to be dealt with by one processor
- integer,parameter :: maxstr_proc=10000
- integer :: n_eneW
- integer :: ijunk
-!---------------------------------------------------------------------------
-
-!---------------------------------------------------------------------------
-! DIMENSIONS.COMPAR
-! Array dimensions for level-based conformation comparison program:
-!
-! Max. number of conformations in the data set.
-!
-! integer maxconf
-! PARAMETER (MAXCONF=maxstr_proc)
-!
-! Max. number levels of comparison
-!
-! integer maxlevel
-! PARAMETER (MAXLEVEL=3)
-!
-! Max. number of fragments at a given level of comparison
-!
- integer,parameter :: maxfrag=30
- integer,parameter :: MMAXFRAG=MAXFRAG*(MAXFRAG+1)/2
-!
-! Max. number of pieces forming a substructure to be compared
-!
- integer,parameter :: MAXPIECE=20
-!
-!---------------------------------------------------------------------------
-!---------------------------------------------------------------------------
-! COMMON.WEIGHTS
-! common /chujec/
- real(kind=8),dimension(:),allocatable :: ww,ww0,ww_low,ww_up,&
- ww_orig !(max_ene)
- real(kind=8),dimension(:),allocatable :: x_orig,x_up,x_low !(max_paropt)
- real(kind=8),dimension(2,2) :: epp_low,epp_up,rpp_low,rpp_up,&
- elpp6_low,elpp6_up,elpp3_low,elpp3_up
- real(kind=8),dimension(13,3) :: b_low,b_up
- real(kind=8),dimension(:,:),allocatable :: epscp_low,epscp_up,&
- rscp_low,rscp_up !(0:ntyp,2)
- real(kind=8),dimension(:),allocatable :: epss_low,epss_up !(ntyp)
- real(kind=8),dimension(:),allocatable :: epsp_low,epsp_up !(nntyp)
- real(kind=8),dimension(:,:),allocatable :: xm,xm1,&
- xm2 !(max_paropt,0:maxprot)
-
- integer,dimension(:),allocatable :: imask,iwW !(max_ene)
- integer :: nsingle_sc,npair_sc
- integer,dimension(:),allocatable :: ityp_ssc !(ntyp)
- integer,dimension(:,:),allocatable :: ityp_psc !(2,nntyp)
- integer :: mask_elec(2,2,4),mask_fourier(13,3),mod_fourier(0:3)
- integer,dimension(:,:,:),allocatable :: mask_scp !(0:ntyp,2,2)
- integer,dimension(:,:),allocatable :: indz !(maxbatch+1,maxprot)
- logical :: mod_other_params,mod_elec,mod_scp,mod_side
-!---------------------------------------------------------------------------
-! COMMON.FREE
-! common /wham/
- integer :: nQ,nparmset,rescale_modeW,iparmprint,myparm
- integer,dimension(:),allocatable :: stot !(maxslice)
- logical :: hamil_rep,separate_parset
- real(kind=8),dimension(:,:,:,:),allocatable :: Kh,q0 !(MaxQ,MaxR,MaxT_h,max_parm)
- real(kind=8) :: delta,deltrms,deltrgy,fimin
- real(kind=8),dimension(:,:,:),allocatable :: f !(maxR,maxT_h,max_parm)
- real(kind=8),dimension(:,:),allocatable :: beta_h !(MaxT_h,max_parm)
- integer,dimension(:,:),allocatable :: nR,nRR !(maxT_h,max_parm)
- integer,dimension(:,:,:,:),allocatable :: snk !(MaxR,MaxT_h,max_parm,MaxSlice)
- integer,dimension(:),allocatable :: nT_h !(max_parm)
- integer :: maxit
- integer,dimension(:,:),allocatable :: totraj !(maxR,max_parm)
- logical,dimension(:),allocatable :: replica,umbrella,read_iset !(max_parm)
-!---------------------------------------------------------------------------
-! COMMON.PROT
-! common /protein/
- integer,dimension(:),allocatable :: ntot !(maxslice)
- integer,dimension(:),allocatable :: isampl !(max_parm)
- integer :: nslice
-!---------------------------------------------------------------------------
-! COMMON.PROTFILES
-! common /protfil/
- character(len=80),dimension(:,:,:,:,:),allocatable :: protfiles !(maxfile_prot,2,MaxR,MaxT_h,Max_Parm)
- character(len=80) :: bprotfiles
- integer,dimension(:,:,:),allocatable :: nfile_bin,nfile_asc,&
- nfile_cx,rec_start,rec_end !(MaxR,MaxT_h,Max_Parm)
- integer :: lenrec,lenrec1,lenrec2
-!---------------------------------------------------------------------------
-! COMMON.ENERGIES
-! common /energies/
- real(kind=8),dimension(:,:),allocatable :: potE !(MaxStr_Proc,Max_Parm)
- real(kind=8),dimension(:),allocatable :: entfac !(MaxStr_Proc)
- real(kind=8),dimension(:,:),allocatable :: q !(MaxQ+2,MaxStr_Proc)
- real(kind=8),dimension(:,:,:),allocatable :: enetb !(max_ene,MaxStr_Proc,Max_Parm)
- integer :: einicheck
-!---------------------------------------------------------------------------
-! COMMON.CONTROL
-! common /cntrl/
- logical :: punch_dist,print_rms,caonly,verbose,merge_helices,&
- bxfile,cxfile,histfile,entfile,zscfile,rmsrgymap,&
- with_dihed_constr,check_conf,histout
- integer :: icomparfunc,pdbint,ensembles,constr_dist
-!---------------------------------------------------------------------------
-! COMMON.OBCINKA
-! common /obcinka/
- real(kind=8),dimension(:,:,:),allocatable :: time_start_collect,&
- time_end_collect !(maxR,MaxT_h,Max_Parm)
-!---------------------------------------------------------------------------
-! COMMON.PEPTCONT
-! common /peptcont/
- integer :: ncont_pept_ref
- integer,dimension(:,:),allocatable :: icont_pept_ref !(2,maxcont)
- integer,dimension(:),allocatable :: ncont_frag_ref !(mmaxfrag)
- integer,dimension(:,:,:),allocatable :: icont_frag_ref !(2,maxcont,mmaxfrag)
- integer,dimension(:),allocatable :: isec_ref !(maxres)
-!---------------------------------------------------------------------------
-! COMMON.CONTPAR
-! common /contpar/
-! real(kind=8),dimension(:,:),allocatable :: sig_comp,chi_comp,&
-! chip_comp,sc_cutoff !(ntyp,ntyp)
-!---------------------------------------------------------------------------
- end module wham_data
projects / unres4.git / blobdiff