--- /dev/null
+C =======
+C COMMON.DFA
+C =======
+C 2010/12/20 By Juyong Lee
+C
+c parameter
+C [ 8 * ( Nres - 8 ) ] distance restraints
+C [ 2 * ( Nres - 8 ) ] angle restraints
+C [ Nres ] neighbor restraints
+C Total : ~ 11 * Nres restraints
+C
+C
+ INTEGER IDFAMAX,IDFAMX2,IDFACMD,IDMAXMIN, MAXN
+ PARAMETER(IDFAMAX=4000,IDFAMX2=1000,IDFACMD=500,IDMAXMIN=500)
+ PARAMETER(MAXN=4)
+ real*8 wwdist,wwangle,wwnei
+ parameter(wwdist=1.0d0,wwangle=1.0d0,wwnei=1.0d0)
+
+C IDFAMAX - maximum number of DFA restraint including distance, angle and
+C number of neighbors ( Max of assign statement )
+C IDFAMX2 - maximum number of atoms which are targets of restraints
+C IDFACMD - maximum number of 'DFA' command call
+C IDMAXMIN - Maximum number of minima of dist, angle and neighbor info. from fragments
+C MAXN - Maximum Number of shell, currently 4
+C MAXRES - Maximum number of CAs
+
+CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc
+C INTEGER
+C DFANUM - Number of ALL DFA restrants
+c IDFA[DIS, PHI, THE, NEI] - NUMBER of restraints
+c IDISNUM - number of minima for a distance restraint
+c IPHINUM - number of minima for a phi angle restraint
+c ITHENUM - number of minima for a theta angle restraint
+c INEINUM - number of minima for a number of neighbors restraint
+
+c IDISLIS - atom number of two atoms for distance restraint
+c IPHILIS - atom numbers of four atoms for angle restraint
+c ITHELIS - atom numbers of four atoms for angle restraint
+c INEILIS - atom number of center of neighbor calculation
+c JNEILIS - atom number of target of neighboring calculation
+c JNEINUM - number of target atoms of neighboring term
+C KSHELL - SHELL number
+
+C ishiftca - index shift for CA atoms in UNRES (1 if the 1st aa != GLY)
+C ilastca - index of the last CA atom in UNRES (nres-1 if last aa != GLY)
+
+C old only for CHARMM
+C STOAGDF - Store assign information ( How many assign within one command )
+C NMAP - mapping between dfanum and ndis, nphi, nthe, nnei
+
+ INTEGER IDFADIS,IDFAPHI,IDFATHE,IDFANEI,
+ & IDISLIS,IPHILIS,ITHELIS,INEILIS,
+ & IDISNUM,IPHINUM,ITHENUM,INEINUM,
+ & FNEI,
+ & NCA,ICAIDX,
+ & STOAGDF, NMAP, IDFACAT, KDISNUM, KSHELL
+ & ishiftca,ilastca
+ COMMON /IDFA/ DFACMD, DFANUM,
+ & IDFADIS, IDFAPHI, IDFANEI, IDFATHE,
+ & IDISNUM(IDFAMAX), IPHINUM(IDFAMAX),
+ & ITHENUM(IDFAMAX), INEINUM(IDFAMAX),
+ & FNEI(IDFAMAX,IDMAXMIN), IDISLIS(2,IDFAMAX),
+ & IPHILIS(5,IDFAMAX), ITHELIS(5,IDFAMAX),
+ & INEILIS(IDFAMAX),
+ & KSHELL(IDFAMAX),
+ & IDFACAT(IDFACMD),
+ & KDISNUM(IDFAMAX),
+ & NCA, ICAIDX(MAXRES)
+ COMMON /IDFA2/ ishiftca,ilastca
+
+CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
+C
+C REAL VARIABLES
+C
+c SCC[DIST, PHI, THE] - weight of each calculations
+c FDIST - distance minima
+C FPHI - phi minima
+c FTHE - theta minima
+C DFAEXP : calculate expential function in advance
+C
+ REAL*8 SCCDIST, SCCPHI, SCCTHE, SCCNEI, FDIST, FPHI1, FPHI2,
+ & FTHE1, FTHE2,
+ & DIS_INC, PHI_INC, THE_INC, NEI_INC, BETA_INC,
+ & WSHET, EDFABET,
+ & CK, SCK
+c & ,DFAEXP
+
+ COMMON /RDFA/ SCCDIST(IDFAMAX,IDMAXMIN),FDIST(IDFAMAX,IDMAXMIN),
+ & SCCPHI(IDFAMAX,IDMAXMIN), SCCTHE(IDFAMAX,IDMAXMIN),
+ & SCCNEI(IDFAMAX,IDMAXMIN),
+ & FPHI1(IDFAMAX,IDMAXMIN), FPHI2(IDFAMAX,IDMAXMIN),
+ & FTHE1(IDFAMAX,IDMAXMIN), FTHE2(IDFAMAX,IDMAXMIN),
+ & DIS_INC, PHI_INC, THE_INC, NEI_INC, BETA_INC,
+ & WSHET(MAXRES,MAXRES), EDFABET,
+ & CK(4),SCK(4),S1(4),S2(4)
+c & ,DFAEXP(15001),
+
+ DATA CK/1.0D0,1.58740105197D0,2.08008382305D0,2.51984209979D0/
+ DATA SCK/1.0D0,1.25992104989D0,1.44224957031D0,1.58740105197D0/
+ DATA S1/3.75D0,5.75D0,7.75D0,9.75D0/
+ DATA S2/4.25D0,6.25D0,8.25D0,10.25D0/
projects / unres.git / blobdiff