2 !-----------------------------------------------------------------------------
4 !-----------------------------------------------------------------------------
5 ! Max. number of energy intervals
6 integer,parameter :: max_ene=21 !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,&
67 wturn6,wvdwpp,wliptran,wshield,lipscale
69 real(kind=8) :: scalscp
71 real(kind=8),dimension(:),allocatable :: weights !(n_ene)
72 real(kind=8) :: temp0,scal14,cutoff_corr,delt_corr,r0_corr
75 character(len=3),dimension(5) :: potname = &
76 (/'LJ ','LJK','BP ','GB ','GBV'/)
77 !-----------------------------------------------------------------------------
78 ! wlong,welec,wtor,wang,wscloc are the weight of the energy terms
79 ! corresponding to side-chain, electrostatic, torsional, valence-angle,
80 ! and local side-chain terms.
82 ! IPOT determines which SC...SC interaction potential will be used:
83 ! 1 - LJ: 2n-n Lennard-Jones
84 ! 2 - LJK: 2n-n Kihara type (shifted Lennard-Jones)
85 ! 3 - BP; Berne-Pechukas (angular dependence)
86 ! 4 - GB; Gay-Berne (angular dependence)
87 ! 5 - GBV; Gay-Berne-Vorobjev; angularly-dependent Kihara potential
88 !-----------------------------------------------------------------------------
91 real(kind=8),dimension(:,:),allocatable :: aa_aq,bb_aq,augm,aa_lip,bb_lip !(ntyp,ntyp)
92 real(kind=8),dimension(:,:),allocatable :: aad,bad !(ntyp,2)
93 real(kind=8),dimension(2,2) :: app,bpp,ael6,ael3
94 integer :: expon,expon2, nnt,nct,itypro
95 integer,dimension(:,:),allocatable :: istart,iend !(maxres,maxint_gr)
96 integer,dimension(:),allocatable :: nint_gr,itype,itel,&
97 ielstart,ielend,ielstart_vdw,ielend_vdw,nscp_gr !(maxres)
98 integer,dimension(:,:),allocatable :: iscpstart,iscpend !(maxres,maxint_gr)
99 integer :: iatsc_s,iatsc_e,iatel_s,iatel_e,iatel_s_vdw,&
100 iatel_e_vdw,iatscp_s,iatscp_e,ispp,iscp
101 ! 12/1/95 Array EPS included in the COMMON block.
103 real(kind=8),dimension(:,:),allocatable :: sigma !(0:ntyp1,0:ntyp1)
104 real(kind=8),dimension(:,:),allocatable :: eps,epslip,sigmaii,&
105 rs0,chi,r0,r0e !(ntyp,ntyp) r0e !!! nie używane
106 real(kind=8),dimension(:),allocatable :: chip,alp,sigma0,&
108 real(kind=8),dimension(2,2) :: rpp,epp,elpp6,elpp3
109 real(kind=8),dimension(:,:),allocatable :: r0d,eps_scp,rscp !(ntyp,2) r0d !!! nie używane
110 ! 12/5/03 modified 09/18/03 Bond stretching parameters.
112 real(kind=8) :: vbldp0,akp,distchainmax,vbldpDUM
113 real(kind=8),dimension(:,:),allocatable :: vbldsc0,aksc,abond0 !(maxbondterm,ntyp)
114 integer,dimension(:),allocatable :: nbondterm !(ntyp)
115 !-----------------------------------------------------------------------------
117 ! Parameters of ab initio-derived potential of virtual-bond-angle bending
118 ! common /theta_abinitio/
119 integer :: nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle,&
121 integer,dimension(:),allocatable :: ithetyp !(-ntyp1:ntyp1)
122 real(kind=8),dimension(:,:,:,:),allocatable :: aa0thet
123 !(-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2)
124 real(kind=8),dimension(:,:,:,:,:),allocatable :: aathet
125 real(kind=8),dimension(:,:,:,:,:,:),allocatable :: bbthet,&
127 !(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2)
128 real(kind=8),dimension(:,:,:,:,:,:,:),allocatable :: ffthet,ggthet
129 !(maxdouble,maxdouble,maxtheterm3,-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2)
130 ! Parameters of the virtual-bond-angle probability distribution
132 real(kind=8),dimension(:),allocatable :: a0thet,theta0,&
133 sig0,sigc0 !(-ntyp:ntyp)
134 real(kind=8),dimension(:,:,:,:),allocatable :: athet,bthet !(2,-ntyp:ntyp,-1:1,-1:1)
135 real(kind=8),dimension(:,:),allocatable :: polthet !(0:3,-ntyp:ntyp)
136 real(kind=8),dimension(:,:),allocatable :: gthet !(3,-ntyp:ntyp)
137 ! Parameters of the side-chain probability distribution
139 real(kind=8),dimension(:),allocatable :: dsc,dsc_inv,dsc0 !(ntyp1)
140 real(kind=8),dimension(:,:),allocatable :: bsc !(maxlob,ntyp)
141 real(kind=8),dimension(:,:,:),allocatable :: censc !(3,maxlob,-ntyp:ntyp)
142 real(kind=8),dimension(:,:,:,:),allocatable :: gaussc !(3,3,maxlob,-ntyp:ntyp)
143 integer,dimension(:),allocatable :: nlob !(ntyp1)
144 ! Virtual-bond lenghts
146 real(kind=8) :: vbl,vblinv,vblinv2,vbl_cis,vbl0
148 integer :: loc_start,loc_end,ithet_start,ithet_end,iphi_start,&
149 iphi_end,iphid_start,iphid_end,ibond_start,ibond_end,&
150 ibondp_start,ibondp_end,ivec_start,ivec_end,iset_start,iset_end,&
151 iturn3_start,iturn3_end,iturn4_start,iturn4_end,iint_start,&
152 iint_end,iphi1_start,iphi1_end,itau_start,itau_end,&
154 integer,dimension(:),allocatable :: ibond_displ,ibond_count,&
155 ithet_displ,ithet_count,iphi_displ,iphi_count,iphi1_displ,&
156 iphi1_count,ivec_displ,ivec_count,iset_displ,iset_count,&
157 iint_count,iint_displ !(0:max_fg_procs-1)
158 !-----------------------------------------------------------------------------
161 real(kind=8),dimension(:,:),allocatable :: gcart,gxcart !(3,0:MAXRES)
162 real(kind=8),dimension(:,:),allocatable :: gradcag,gradxag !(3,MAXRES) !!! nie używane
163 ! common /back_constr/
164 integer :: nfrag_back
165 real(kind=8) :: uconst_back
166 real(kind=8),dimension(:),allocatable :: utheta,ugamma,uscdiff !(maxfrag_back)
167 real(kind=8),dimension(:,:,:),allocatable :: wfrag_back !(3,maxfrag_back,maxprocs/20)
168 integer,dimension(:,:,:),allocatable :: ifrag_back !(3,maxfrag_back,maxprocs/20)
169 ! common /qmeas/ in module geometry
170 !-----------------------------------------------------------------------------
173 real(kind=8) :: ss_depth,ebr,d0cm,akcm,akth,akct,v1ss,v2ss,v3ss
174 integer :: ns,nss,nfree
175 integer,dimension(:),allocatable :: iss !(maxss)
177 real(kind=8),dimension(:),allocatable :: dhpb,forcon,dhpb1 !(maxdim) !el dhpb1 !!! nie używane
179 integer,dimension(:),allocatable :: ihpb,jhpb,ibecarb !(maxdim) !el ibecarb !!! nie używane
180 ! common /restraints/
181 real(kind=8) :: weidis
182 ! common /links_split/
183 integer :: link_start,link_end
184 ! common /dyn_ssbond/
186 integer,dimension(:),allocatable :: idssb,jdssb !(maxdim)
188 logical,dimension(:),allocatable :: dyn_ss_mask !(maxres)
189 !-----------------------------------------------------------------------------
191 ! Parameters of the SCCOR term
193 real(kind=8),dimension(:,:,:,:),allocatable :: v1sccor,v2sccor !(maxterm_sccor,3,-ntyp:ntyp,-ntyp:ntyp)
194 real(kind=8),dimension(:,:,:),allocatable :: v0sccor !(maxterm_sccor,-ntyp:ntyp,-ntyp:ntyp)
196 integer,dimension(:),allocatable :: isccortyp !(-ntyp:ntyp)
197 integer,dimension(:,:),allocatable :: nterm_sccor,nlor_sccor !(-ntyp:ntyp,-ntyp:ntyp)
198 real(kind=8),dimension(:,:,:),allocatable :: vlor1sccor,&
199 vlor2sccor,vlor3sccor !(maxterm_sccor,20,20)
200 real(kind=8),dimension(:,:,:),allocatable :: gloc_sc !(3,0:maxres2,10)
201 real(kind=8),dimension(:,:,:,:),allocatable :: dtauangle !(3,3,3,maxres2)
202 !-----------------------------------------------------------------------------
204 ! Parameters of the SC rotamers (local) term
206 real(kind=8),dimension(:,:),allocatable :: sc_parmin !(maxsccoef,ntyp)
207 !-----------------------------------------------------------------------------
210 integer :: ndih_constr,ndih_nconstr
211 integer,dimension(:),allocatable :: idih_constr,idih_nconstr !(maxdih_constr)
212 integer :: idihconstr_start,idihconstr_end
213 real(kind=8) :: ftors
214 real(kind=8),dimension(:),allocatable :: drange !(maxdih_constr)
215 real(kind=8),dimension(:),allocatable :: phi0 !(maxdih_constr)
216 !-----------------------------------------------------------------------------
218 ! Torsional constants of the rotation about virtual-bond dihedral angles
220 real(kind=8),dimension(:,:,:),allocatable :: v0 !(-maxtor:maxtor,-maxtor:maxtor,2)
222 real(kind=8),dimension(:,:,:),allocatable :: v1,v2 !(maxterm,-maxtor:maxtor,-maxtor:maxtor)
224 real(kind=8),dimension(:,:,:,:),allocatable :: v1,v2 !(maxterm,-maxtor:maxtor,-maxtor:maxtor,2)
226 real(kind=8),dimension(:,:,:),allocatable :: vlor1 !(maxlor,-maxtor:maxtor,-maxtor:maxtor)
227 real(kind=8),dimension(:,:,:),allocatable :: vlor2,vlor3 !(maxlor,maxtor,maxtor)
228 integer,dimension(:),allocatable :: itortyp !(-ntyp1:ntyp1)
229 integer,dimension(:,:,:),allocatable :: nterm,nlor !(-maxtor:maxtor,-maxtor:maxtor,2)
230 integer :: ntortyp,nterm_old
231 ! 6/23/01 - constants for double torsionals
233 real(kind=8),dimension(:,:,:,:,:,:),allocatable :: v1c,v1s
234 !(2,maxtermd_1,-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2)
235 real(kind=8),dimension(:,:,:,:,:,:),allocatable :: v2c,v2s
236 !(maxtermd_2,maxtermd_2,-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2)
237 integer,dimension(:,:,:,:),allocatable :: ntermd_1,ntermd_2
238 !(-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2)
239 ! 9/18/99 - added Fourier coeffficients of the expansion of local energy
242 real(kind=8),dimension(:,:),allocatable :: b1,b2,&
243 b1tilde !(2,-maxtor:maxtor),
244 real(kind=8),dimension(:,:,:),allocatable :: cc,dd,ee,&
245 ctilde,dtilde !(2,2,-maxtor:maxtor)
247 ! common/fourier/ z wham
248 real(kind=8),dimension(:,:),allocatable :: b !(13,0:maxtor)
249 !-----------------------------------------------------------------------------
251 ! Varibles for cutoff on electorstatic
252 real(kind=8) sss_ele_cut,sss_ele_grad
253 integer xshift,yshift,zshift
254 !2 Jul 2017 lipidc parameters -----------------------------------------------------
255 real(kind=8),dimension(:), allocatable :: liptranene
256 real(kind=8) :: pepliptran
258 ! 4 Jul 2017 parameters for shieliding
259 real(kind=8),dimension(:), allocatable :: long_r_sidechain, &
261 real(kind=8) :: VSolvSphere,VSolvSphere_div,buff_shield
267 end module energy_data