2 !---------------------------------------------------------------------------
3 !---------------------------------------------------------------------------
4 integer,parameter :: max_eneW=57
5 integer,parameter :: maxQ=1
6 integer,parameter :: maxQ1=MaxQ+2
7 integer,parameter :: max_parm=1
8 integer,parameter :: MaxSlice=40
9 integer,parameter :: MaxN=100
10 integer,parameter :: MaxR=1
11 integer,parameter :: MaxT_h=32
12 integer,parameter :: maxstr=200000
13 integer,parameter :: maxfile_prot=100
14 ! Maximum number of structures to be dealt with by one processor
15 integer,parameter :: maxstr_proc=10000
18 !---------------------------------------------------------------------------
20 !---------------------------------------------------------------------------
22 ! Array dimensions for level-based conformation comparison program:
24 ! Max. number of conformations in the data set.
27 ! PARAMETER (MAXCONF=maxstr_proc)
29 ! Max. number levels of comparison
32 ! PARAMETER (MAXLEVEL=3)
34 ! Max. number of fragments at a given level of comparison
36 integer,parameter :: maxfrag=30
37 integer,parameter :: MMAXFRAG=MAXFRAG*(MAXFRAG+1)/2
39 ! Max. number of pieces forming a substructure to be compared
41 integer,parameter :: MAXPIECE=20
43 !---------------------------------------------------------------------------
44 !---------------------------------------------------------------------------
47 real(kind=8),dimension(:),allocatable :: ww,ww0,ww_low,ww_up,&
49 real(kind=8),dimension(:),allocatable :: x_orig,x_up,x_low !(max_paropt)
50 real(kind=8),dimension(2,2) :: epp_low,epp_up,rpp_low,rpp_up,&
51 elpp6_low,elpp6_up,elpp3_low,elpp3_up
52 real(kind=8),dimension(13,3) :: b_low,b_up
53 real(kind=8),dimension(:,:),allocatable :: epscp_low,epscp_up,&
54 rscp_low,rscp_up !(0:ntyp,2)
55 real(kind=8),dimension(:),allocatable :: epss_low,epss_up !(ntyp)
56 real(kind=8),dimension(:),allocatable :: epsp_low,epsp_up !(nntyp)
57 real(kind=8),dimension(:,:),allocatable :: xm,xm1,&
58 xm2 !(max_paropt,0:maxprot)
60 integer,dimension(:),allocatable :: imask,iwW !(max_ene)
61 integer :: nsingle_sc,npair_sc
62 integer,dimension(:),allocatable :: ityp_ssc !(ntyp)
63 integer,dimension(:,:),allocatable :: ityp_psc !(2,nntyp)
64 integer :: mask_elec(2,2,4),mask_fourier(13,3),mod_fourier(0:3)
65 integer,dimension(:,:,:),allocatable :: mask_scp !(0:ntyp,2,2)
66 integer,dimension(:,:),allocatable :: indz !(maxbatch+1,maxprot)
67 logical :: mod_other_params,mod_elec,mod_scp,mod_side
68 !---------------------------------------------------------------------------
71 integer :: nQ,nparmset,rescale_modeW,iparmprint,myparm
72 integer,dimension(:),allocatable :: stot !(maxslice)
73 logical :: hamil_rep,separate_parset
74 real(kind=8),dimension(:,:,:,:),allocatable :: Kh,q0 !(MaxQ,MaxR,MaxT_h,max_parm)
75 real(kind=8) :: delta,deltrms,deltrgy,fimin
76 real(kind=8),dimension(:,:,:),allocatable :: f !(maxR,maxT_h,max_parm)
77 real(kind=8),dimension(:,:),allocatable :: beta_h !(MaxT_h,max_parm)
78 integer,dimension(:,:),allocatable :: nR,nRR !(maxT_h,max_parm)
79 integer,dimension(:,:,:,:),allocatable :: snk !(MaxR,MaxT_h,max_parm,MaxSlice)
80 integer,dimension(:),allocatable :: nT_h !(max_parm)
82 integer,dimension(:,:),allocatable :: totraj !(maxR,max_parm)
83 logical,dimension(:),allocatable :: replica,umbrella,read_iset !(max_parm)
84 !---------------------------------------------------------------------------
87 integer,dimension(:),allocatable :: ntot !(maxslice)
88 integer,dimension(:),allocatable :: isampl !(max_parm)
90 !---------------------------------------------------------------------------
93 character(len=80),dimension(:,:,:,:,:),allocatable :: protfiles !(maxfile_prot,2,MaxR,MaxT_h,Max_Parm)
94 character(len=80) :: bprotfiles
95 integer,dimension(:,:,:),allocatable :: nfile_bin,nfile_asc,&
96 nfile_cx,rec_start,rec_end !(MaxR,MaxT_h,Max_Parm)
97 integer :: lenrec,lenrec1,lenrec2
98 !---------------------------------------------------------------------------
101 real(kind=8),dimension(:,:),allocatable :: potE !(MaxStr_Proc,Max_Parm)
102 real(kind=8),dimension(:),allocatable :: entfac !(MaxStr_Proc)
103 real(kind=8),dimension(:,:),allocatable :: q !(MaxQ+2,MaxStr_Proc)
104 real(kind=8),dimension(:,:,:),allocatable :: enetb !(max_ene,MaxStr_Proc,Max_Parm)
106 !---------------------------------------------------------------------------
109 logical :: punch_dist,print_rms,caonly,verbose,merge_helices,&
110 bxfile,cxfile,histfile,entfile,zscfile,rmsrgymap,&
111 with_dihed_constr,check_conf,histout
112 integer :: icomparfunc,pdbint,ensembles,constr_dist,oldion
113 !---------------------------------------------------------------------------
116 real(kind=8),dimension(:,:,:),allocatable :: time_start_collect,&
117 time_end_collect !(maxR,MaxT_h,Max_Parm)
118 !---------------------------------------------------------------------------
121 integer :: ncont_pept_ref
122 integer,dimension(:,:),allocatable :: icont_pept_ref !(2,maxcont)
123 integer,dimension(:),allocatable :: ncont_frag_ref !(mmaxfrag)
124 integer,dimension(:,:,:),allocatable :: icont_frag_ref !(2,maxcont,mmaxfrag)
125 integer,dimension(:),allocatable :: isec_ref !(maxres)
126 !---------------------------------------------------------------------------
129 ! real(kind=8),dimension(:,:),allocatable :: sig_comp,chi_comp,&
130 ! chip_comp,sc_cutoff !(ntyp,ntyp)
131 !---------------------------------------------------------------------------