+++ /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,DFACMD, DFANUM,
- & 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, S1, S2
-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