2 !-----------------------------------------------------------------------------
4 !-----------------------------------------------------------------------------
5 ! Max. number of energy intervals
6 integer,parameter :: max_ene=10
7 !-----------------------------------------------------------------------------
8 ! Maximum number of terms in SC bond-stretching potential
9 integer,parameter :: maxbondterm=3
10 !-----------------------------------------------------------------------------
11 ! Max. number of derivatives of virtual-bond and side-chain vectors in theta
14 !-----------------------------------------------------------------------------
15 ! Max. number of contacts per residue
17 !-----------------------------------------------------------------------------
18 ! Max. number of SC contacts
20 !-----------------------------------------------------------------------------
23 integer :: ncont,ncont_ref
24 integer,dimension(:,:),allocatable :: icont,icont_ref !(2,maxcont)
26 integer,dimension(:),allocatable :: nsccont_frag_ref !(mmaxfrag) !wham
27 integer,dimension(:,:,:),allocatable :: isccont_frag_ref !(2,maxcont,mmaxfrag) !wham
29 ! 12/13/2008 (again Poland-Jaruzel war anniversary)
30 ! RE: Parallelization of 4th and higher order loc-el correlations
31 ! common /contdistrib/
32 integer,dimension(:),allocatable :: iat_sent !(maxres)
33 ! iat_sent - zainicjowane w initialize_p.F;
34 integer,dimension(:,:,:),allocatable :: iint_sent,iint_sent_local !(4,maxres,maxres)
35 integer,dimension(:,:),allocatable :: iturn3_sent,iturn4_sent,&
36 iturn3_sent_local,iturn4_sent_local !(4,maxres),
37 integer,dimension(:),allocatable :: itask_cont_from,itask_cont_to !(0:max_fg_procs-1),
38 integer :: nat_sent,ntask_cont_from,ntask_cont_to
39 !-----------------------------------------------------------------------------
42 real(kind=8),dimension(:,:),allocatable :: dcdv,dxdv !(6,maxdim)
43 real(kind=8),dimension(:,:),allocatable :: dxds !(6,maxres)
44 real(kind=8),dimension(:,:,:),allocatable :: gradx,gradc !(3,maxres,2)
45 real(kind=8),dimension(:,:),allocatable :: gvdwx !(3,maxres)
46 real(kind=8),dimension(:,:),allocatable :: gloc,gloc_x !(maxvar,2) ,gloc_x !!! nie używane
47 real(kind=8),dimension(:,:,:),allocatable :: dtheta !(3,2,maxres)
48 real(kind=8),dimension(:,:,:),allocatable :: dphi,dalpha,domega !(3,3,maxres)
51 ! common /derivat/ wham
54 integer :: igrad_start,igrad_end
55 integer,dimension(:),allocatable :: jgrad_start,jgrad_end !(maxres)
56 !-----------------------------------------------------------------------------
57 ! The following COMMON block selects the type of the force field used in
58 ! calculations and defines weights of various energy terms.
60 !-----------------------------------------------------------------------------
64 integer :: rescale_mode
65 real(kind=8) :: wsc,wscp,welec,wbond,wstrain,wtor,wtor_d,wang,&
66 wscloc,wcorr,wcorr4,wcorr5,wcorr6,wsccor,wel_loc,wturn3,wturn4,&
68 real(kind=8),dimension(:),allocatable :: weights !(n_ene)
69 real(kind=8) :: temp0,scal14,cutoff_corr,delt_corr,r0_corr
72 character(len=3),dimension(5) :: potname = &
73 (/'LJ ','LJK','BP ','GB ','GBV'/)
74 !-----------------------------------------------------------------------------
75 ! wlong,welec,wtor,wang,wscloc are the weight of the energy terms
76 ! corresponding to side-chain, electrostatic, torsional, valence-angle,
77 ! and local side-chain terms.
79 ! IPOT determines which SC...SC interaction potential will be used:
80 ! 1 - LJ: 2n-n Lennard-Jones
81 ! 2 - LJK: 2n-n Kihara type (shifted Lennard-Jones)
82 ! 3 - BP; Berne-Pechukas (angular dependence)
83 ! 4 - GB; Gay-Berne (angular dependence)
84 ! 5 - GBV; Gay-Berne-Vorobjev; angularly-dependent Kihara potential
85 !-----------------------------------------------------------------------------
88 real(kind=8),dimension(:,:),allocatable :: aa,bb,augm !(ntyp,ntyp)
89 real(kind=8),dimension(:,:),allocatable :: aad,bad !(ntyp,2)
90 real(kind=8),dimension(2,2) :: app,bpp,ael6,ael3
91 integer :: expon,expon2, nnt,nct,itypro
92 integer,dimension(:,:),allocatable :: istart,iend !(maxres,maxint_gr)
93 integer,dimension(:),allocatable :: nint_gr,itype,itel,&
94 ielstart,ielend,ielstart_vdw,ielend_vdw,nscp_gr !(maxres)
95 integer,dimension(:,:),allocatable :: iscpstart,iscpend !(maxres,maxint_gr)
96 integer :: iatsc_s,iatsc_e,iatel_s,iatel_e,iatel_s_vdw,&
97 iatel_e_vdw,iatscp_s,iatscp_e,ispp,iscp
98 ! 12/1/95 Array EPS included in the COMMON block.
100 real(kind=8),dimension(:,:),allocatable :: sigma !(0:ntyp1,0:ntyp1)
101 real(kind=8),dimension(:,:),allocatable :: eps,sigmaii,&
102 rs0,chi,r0,r0e !(ntyp,ntyp) r0e !!! nie używane
103 real(kind=8),dimension(:),allocatable :: chip,alp,sigma0,&
105 real(kind=8),dimension(2,2) :: rpp,epp,elpp6,elpp3
106 real(kind=8),dimension(:,:),allocatable :: r0d,eps_scp,rscp !(ntyp,2) r0d !!! nie używane
107 ! 12/5/03 modified 09/18/03 Bond stretching parameters.
109 real(kind=8) :: vbldp0,akp,distchainmax
110 real(kind=8),dimension(:,:),allocatable :: vbldsc0,aksc,abond0 !(maxbondterm,ntyp)
111 integer,dimension(:),allocatable :: nbondterm !(ntyp)
112 !-----------------------------------------------------------------------------
114 ! Parameters of ab initio-derived potential of virtual-bond-angle bending
115 ! common /theta_abinitio/
116 integer :: nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle,&
118 integer,dimension(:),allocatable :: ithetyp !(-ntyp1:ntyp1)
119 real(kind=8),dimension(:,:,:,:),allocatable :: aa0thet
120 !(-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2)
121 real(kind=8),dimension(:,:,:,:,:),allocatable :: aathet
122 real(kind=8),dimension(:,:,:,:,:,:),allocatable :: bbthet,&
124 !(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2)
125 real(kind=8),dimension(:,:,:,:,:,:,:),allocatable :: ffthet,ggthet
126 !(maxdouble,maxdouble,maxtheterm3,-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2)
127 ! Parameters of the virtual-bond-angle probability distribution
129 real(kind=8),dimension(:),allocatable :: a0thet,theta0,&
130 sig0,sigc0 !(-ntyp:ntyp)
131 real(kind=8),dimension(:,:,:,:),allocatable :: athet,bthet !(2,-ntyp:ntyp,-1:1,-1:1)
132 real(kind=8),dimension(:,:),allocatable :: polthet !(0:3,-ntyp:ntyp)
133 real(kind=8),dimension(:,:),allocatable :: gthet !(3,-ntyp:ntyp)
134 ! Parameters of the side-chain probability distribution
136 real(kind=8),dimension(:),allocatable :: dsc,dsc_inv,dsc0 !(ntyp1)
137 real(kind=8),dimension(:,:),allocatable :: bsc !(maxlob,ntyp)
138 real(kind=8),dimension(:,:,:),allocatable :: censc !(3,maxlob,-ntyp:ntyp)
139 real(kind=8),dimension(:,:,:,:),allocatable :: gaussc !(3,3,maxlob,-ntyp:ntyp)
140 integer,dimension(:),allocatable :: nlob !(ntyp1)
141 ! Virtual-bond lenghts
143 real(kind=8) :: vbl,vblinv,vblinv2,vbl_cis,vbl0
145 integer :: loc_start,loc_end,ithet_start,ithet_end,iphi_start,&
146 iphi_end,iphid_start,iphid_end,ibond_start,ibond_end,&
147 ibondp_start,ibondp_end,ivec_start,ivec_end,iset_start,iset_end,&
148 iturn3_start,iturn3_end,iturn4_start,iturn4_end,iint_start,&
149 iint_end,iphi1_start,iphi1_end,itau_start,itau_end
150 integer,dimension(:),allocatable :: ibond_displ,ibond_count,&
151 ithet_displ,ithet_count,iphi_displ,iphi_count,iphi1_displ,&
152 iphi1_count,ivec_displ,ivec_count,iset_displ,iset_count,&
153 iint_count,iint_displ !(0:max_fg_procs-1)
154 !-----------------------------------------------------------------------------
157 real(kind=8),dimension(:,:),allocatable :: gcart,gxcart !(3,0:MAXRES)
158 real(kind=8),dimension(:,:),allocatable :: gradcag,gradxag !(3,MAXRES) !!! nie używane
159 ! common /back_constr/
160 integer :: nfrag_back
161 real(kind=8) :: uconst_back
162 real(kind=8),dimension(:),allocatable :: utheta,ugamma,uscdiff !(maxfrag_back)
163 real(kind=8),dimension(:,:,:),allocatable :: wfrag_back !(3,maxfrag_back,maxprocs/20)
164 integer,dimension(:,:,:),allocatable :: ifrag_back !(3,maxfrag_back,maxprocs/20)
166 real(kind=8),dimension(50) :: qfrag
167 real(kind=8),dimension(100) :: qpair
168 real(kind=8),dimension(:,:),allocatable :: qinfrag,wfrag !(50,maxprocs/20)
169 real(kind=8),dimension(:,:),allocatable :: qinpair,wpair !(100,maxprocs/20)
170 real(kind=8) :: eq_time,Uconst
172 integer,dimension(:),allocatable :: mset !(maxprocs/20)
173 integer,dimension(:,:,:),allocatable :: ifrag !(2,50,maxprocs/20)
174 integer,dimension(:,:,:),allocatable :: ipair !(2,100,maxprocs/20)
175 integer :: nfrag,npair
177 !-----------------------------------------------------------------------------
180 real(kind=8) :: ss_depth,ebr,d0cm,akcm,akth,akct,v1ss,v2ss,v3ss
181 integer :: ns,nss,nfree
182 integer,dimension(:),allocatable :: iss !(maxss)
184 real(kind=8),dimension(:),allocatable :: dhpb,forcon,dhpb1 !(maxdim) !el dhpb1 !!! nie używane
186 integer,dimension(:),allocatable :: ihpb,jhpb,ibecarb !(maxdim) !el ibecarb !!! nie używane
187 ! common /restraints/
188 real(kind=8) :: weidis
189 ! common /links_split/
190 integer :: link_start,link_end
191 ! common /dyn_ssbond/
193 integer,dimension(:),allocatable :: idssb,jdssb !(maxdim)
195 logical,dimension(:),allocatable :: dyn_ss_mask !(maxres)
196 !-----------------------------------------------------------------------------
198 ! Parameters of the SCCOR term
200 real(kind=8),dimension(:,:,:,:),allocatable :: v1sccor,v2sccor !(maxterm_sccor,3,-ntyp:ntyp,-ntyp:ntyp)
201 real(kind=8),dimension(:,:,:),allocatable :: v0sccor !(maxterm_sccor,-ntyp:ntyp,-ntyp:ntyp)
203 integer,dimension(:),allocatable :: isccortyp !(-ntyp:ntyp)
204 integer,dimension(:,:),allocatable :: nterm_sccor,nlor_sccor !(-ntyp:ntyp,-ntyp:ntyp)
205 real(kind=8),dimension(:,:,:),allocatable :: vlor1sccor,&
206 vlor2sccor,vlor3sccor !(maxterm_sccor,20,20)
207 real(kind=8),dimension(:,:,:),allocatable :: gloc_sc !(3,0:maxres2,10)
208 real(kind=8),dimension(:,:,:,:),allocatable :: dtauangle !(3,3,3,maxres2)
209 !-----------------------------------------------------------------------------
211 ! Parameters of the SC rotamers (local) term
213 real(kind=8),dimension(:,:),allocatable :: sc_parmin !(maxsccoef,ntyp)
214 !-----------------------------------------------------------------------------
217 integer :: ndih_constr,ndih_nconstr
218 integer,dimension(:),allocatable :: idih_constr,idih_nconstr !(maxdih_constr)
219 integer :: idihconstr_start,idihconstr_end
220 real(kind=8) :: ftors
221 real(kind=8),dimension(:),allocatable :: drange !(maxdih_constr)
222 real(kind=8),dimension(:),allocatable :: phi0 !(maxdih_constr)
223 !-----------------------------------------------------------------------------
225 ! Torsional constants of the rotation about virtual-bond dihedral angles
227 real(kind=8),dimension(:,:,:),allocatable :: v0 !(-maxtor:maxtor,-maxtor:maxtor,2)
229 real(kind=8),dimension(:,:,:),allocatable :: v1,v2 !(maxterm,-maxtor:maxtor,-maxtor:maxtor)
231 real(kind=8),dimension(:,:,:,:),allocatable :: v1,v2 !(maxterm,-maxtor:maxtor,-maxtor:maxtor,2)
233 real(kind=8),dimension(:,:,:),allocatable :: vlor1 !(maxlor,-maxtor:maxtor,-maxtor:maxtor)
234 real(kind=8),dimension(:,:,:),allocatable :: vlor2,vlor3 !(maxlor,maxtor,maxtor)
235 integer,dimension(:),allocatable :: itortyp !(-ntyp1:ntyp1)
236 integer,dimension(:,:,:),allocatable :: nterm,nlor !(-maxtor:maxtor,-maxtor:maxtor,2)
237 integer :: ntortyp,nterm_old
238 ! 6/23/01 - constants for double torsionals
240 real(kind=8),dimension(:,:,:,:,:,:),allocatable :: v1c,v1s
241 !(2,maxtermd_1,-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2)
242 real(kind=8),dimension(:,:,:,:,:,:),allocatable :: v2c,v2s
243 !(maxtermd_2,maxtermd_2,-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2)
244 integer,dimension(:,:,:,:),allocatable :: ntermd_1,ntermd_2
245 !(-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2)
246 ! 9/18/99 - added Fourier coeffficients of the expansion of local energy
249 real(kind=8),dimension(:,:),allocatable :: b1,b2,&
250 b1tilde !(2,-maxtor:maxtor),
251 real(kind=8),dimension(:,:,:),allocatable :: cc,dd,ee,&
252 ctilde,dtilde !(2,2,-maxtor:maxtor)
254 ! common/fourier/ z wham
255 real(kind=8),dimension(:,:),allocatable :: b !(13,0:maxtor)
256 !-----------------------------------------------------------------------------
258 ! Store the geometric variables in the following COMMON block.
259 ! common /var/ in module geometry_data
260 ! Store the angles and variables corresponding to old conformations (for use
263 !el real(kind=8),dimension(:,:),allocatable :: varsave !(maxvar,maxsave)
264 ! real(kind=8),dimension(:),allocatable :: esave !(maxsave)
265 ! integer,dimension(:),allocatable :: Origin !(maxsave)
267 ! freeze some variables
269 real(kind=8),dimension(:),allocatable :: varall !(maxvar)
270 integer,dimension(:),allocatable :: mask_theta,&
271 mask_phi,mask_side !(maxres)
273 !-----------------------------------------------------------------------------
274 !-----------------------------------------------------------------------------
275 end module energy_data