--- /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