X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=source%2Funres%2Fsrc_CSA_DiL%2FCOMMON.DFA;fp=source%2Funres%2Fsrc_CSA_DiL%2FCOMMON.DFA;h=0000000000000000000000000000000000000000;hp=c6add4fb986e5239a71a8394426bd7f8534b321c;hb=de4bc5453ea46e111d936cb85e1758ed21c08fcd;hpb=b75425747e3e2b448ca5e0ef8367712e1f339124

diff --git a/source/unres/src_CSA_DiL/COMMON.DFA b/source/unres/src_CSA_DiL/COMMON.DFA
deleted file mode 100644
index c6add4f..0000000
--- a/source/unres/src_CSA_DiL/COMMON.DFA
+++ /dev/null
@@ -1,101 +0,0 @@
-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/