projects
/
unres.git
/ commitdiff
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
| commitdiff |
tree
raw
|
patch
|
inline
| side by side (parent:
0a0b19d
)
xdrf2pdb D amino
author
Cezary Czaplewski
<czarek@chem.univ.gda.pl>
Fri, 22 Dec 2017 12:25:50 +0000
(13:25 +0100)
committer
Cezary Czaplewski
<czarek@chem.univ.gda.pl>
Fri, 22 Dec 2017 12:25:50 +0000
(13:25 +0100)
source/xdrfpdb/src-M/COMMON.NAMES
patch
|
blob
|
history
source/xdrfpdb/src-M/DIMENSIONS
patch
|
blob
|
history
source/xdrfpdb/src-M/arcos.f
patch
|
blob
|
history
source/xdrfpdb/src-M/geomout.F
patch
|
blob
|
history
source/xdrfpdb/src-M/nazwy.f
patch
|
blob
|
history
source/xdrfpdb/src-M/rescode.f
patch
|
blob
|
history
source/xdrfpdb/src-M/xdrf2pdb.F
patch
|
blob
|
history
diff --git
a/source/xdrfpdb/src-M/COMMON.NAMES
b/source/xdrfpdb/src-M/COMMON.NAMES
index
e6f926b
..
1c85c4f
100644
(file)
--- a/
source/xdrfpdb/src-M/COMMON.NAMES
+++ b/
source/xdrfpdb/src-M/COMMON.NAMES
@@
-1,6
+1,6
@@
character*3 restyp
character*1 onelet
character*3 restyp
character*1 onelet
- common /names/ restyp(ntyp+1),onelet(ntyp+1)
+ common /names/ restyp(-ntyp1:ntyp1),onelet(-ntyp1:ntyp1)
character*10 ename,wname
integer nprint_ene,print_order
common /namterm/ ename(n_ene),wname(n_ene),nprint_ene,
character*10 ename,wname
integer nprint_ene,print_order
common /namterm/ ename(n_ene),wname(n_ene),nprint_ene,
diff --git
a/source/xdrfpdb/src-M/DIMENSIONS
b/source/xdrfpdb/src-M/DIMENSIONS
index
32a8ae5
..
43e77a2
100644
(file)
--- a/
source/xdrfpdb/src-M/DIMENSIONS
+++ b/
source/xdrfpdb/src-M/DIMENSIONS
@@
-38,7
+38,7
@@
C Max. number of contacts per residue
parameter (maxconts=maxres)
C Number of AA types (at present only natural AA's will be handled
integer ntyp,ntyp1
parameter (maxconts=maxres)
C Number of AA types (at present only natural AA's will be handled
integer ntyp,ntyp1
- parameter (ntyp=20,ntyp1=ntyp+1)
+ parameter (ntyp=24,ntyp1=ntyp+1)
C Max. number of types of dihedral angles & multiplicity of torsional barriers
C and the number of terms in double torsionals
integer maxtor,maxterm,maxlor,maxtermd_1,maxtermd_2
C Max. number of types of dihedral angles & multiplicity of torsional barriers
C and the number of terms in double torsionals
integer maxtor,maxterm,maxlor,maxtermd_1,maxtermd_2
diff --git
a/source/xdrfpdb/src-M/arcos.f
b/source/xdrfpdb/src-M/arcos.f
index
afc6724
..
69810ea
100644
(file)
--- a/
source/xdrfpdb/src-M/arcos.f
+++ b/
source/xdrfpdb/src-M/arcos.f
@@
-2,7
+2,7
@@
implicit real*8 (a-h,o-z)
include 'COMMON.GEO'
IF (DABS(X).LT.1.0D0) GOTO 1
implicit real*8 (a-h,o-z)
include 'COMMON.GEO'
IF (DABS(X).LT.1.0D0) GOTO 1
- ARCOS=0.5D0*(PI-DSIGN(1.0D0,X)*PI)
+ ARCOS=0.5D0*(PI+DSIGN(1.0D0,X)*PI)
RETURN
1 ARCOS=DACOS(X)
RETURN
RETURN
1 ARCOS=DACOS(X)
RETURN
diff --git
a/source/xdrfpdb/src-M/geomout.F
b/source/xdrfpdb/src-M/geomout.F
index
e8101a2
..
e356fd2
100644
(file)
--- a/
source/xdrfpdb/src-M/geomout.F
+++ b/
source/xdrfpdb/src-M/geomout.F
@@
-94,7
+94,7
@@
c endif
iatom=iatom+1
ica(i)=iatom
iti=itype(i)
iatom=iatom+1
ica(i)=iatom
iti=itype(i)
- if (iti.eq.21) then
+ if (iti.eq.ntyp1) then
ichain=ichain+1
ires=0
write (iunit,'(a)') 'TER'
ichain=ichain+1
ires=0
write (iunit,'(a)') 'TER'
@@
-114,12
+114,12
@@
c endif
enddo
write (iunit,'(a)') 'TER'
do i=nnt,nct-1
enddo
write (iunit,'(a)') 'TER'
do i=nnt,nct-1
- if (itype(i).eq.21) cycle
- if (itype(i).eq.10 .and. itype(i+1).ne.21) then
+ if (itype(i).eq.ntyp1) cycle
+ if (itype(i).eq.10 .and. itype(i+1).ne.ntyp1) then
write (iunit,30) ica(i),ica(i+1)
write (iunit,30) ica(i),ica(i+1)
- else if (itype(i).ne.10 .and. itype(i+1).ne.21) then
+ else if (itype(i).ne.10 .and. itype(i+1).ne.ntyp1) then
write (iunit,30) ica(i),ica(i+1),ica(i)+1
write (iunit,30) ica(i),ica(i+1),ica(i)+1
- else if (itype(i).ne.10 .and. itype(i+1).eq.21) then
+ else if (itype(i).ne.10 .and. itype(i+1).eq.ntyp1) then
write (iunit,30) ica(i),ica(i)+1
endif
enddo
write (iunit,30) ica(i),ica(i)+1
endif
enddo
diff --git
a/source/xdrfpdb/src-M/nazwy.f
b/source/xdrfpdb/src-M/nazwy.f
index
9f61cfb
..
d495120
100644
(file)
--- a/
source/xdrfpdb/src-M/nazwy.f
+++ b/
source/xdrfpdb/src-M/nazwy.f
@@
-4,10
+4,17
@@
include 'COMMON.NAMES'
include 'COMMON.FFIELD'
data restyp /
include 'COMMON.NAMES'
include 'COMMON.FFIELD'
data restyp /
+ &'DD','DAU','DAI','DDB','DSM','DPR','DLY','DAR','DHI','DAS','DGL',
+ & 'DSG','DGN','DSN','DTH',
+ &'DYY','DAL','DTY','DTR','DVA','DLE','DIL','DPN','MED','DCY','ZER',
&'CYS','MET','PHE','ILE','LEU','VAL','TRP','TYR','ALA','GLY','THR',
&'CYS','MET','PHE','ILE','LEU','VAL','TRP','TYR','ALA','GLY','THR',
- &'SER','GLN','ASN','GLU','ASP','HIS','ARG','LYS','PRO','D'/
+ &'SER','GLN','ASN','GLU','ASP','HIS','ARG','LYS','PRO','SME','DBZ',
+ &'AIB','ABU','D'/
data onelet /
data onelet /
+ &'z','z','z','z','z','p','k','r','h','d','e','n','q','s','t','g',
+ &'a','y','w','v','l','i','f','m','c','x',
&'C','M','F','I','L','V','W','Y','A','G','T',
&'C','M','F','I','L','V','W','Y','A','G','T',
- &'S','Q','N','E','D','H','R','K','P','X'/
+ &'S','Q','N','E','D','H','R','K','P','z','z','z','z','X'/
+ data potname /'LJ','LJK','BP','GB','GBV'/
end
end
diff --git
a/source/xdrfpdb/src-M/rescode.f
b/source/xdrfpdb/src-M/rescode.f
index
1fff9ec
..
efa6c5c
100644
(file)
--- a/
source/xdrfpdb/src-M/rescode.f
+++ b/
source/xdrfpdb/src-M/rescode.f
@@
-7,7
+7,7
@@
if (ione.eq.0) then
if (ione.eq.0) then
- do i=1,ntyp1
+ do i=-ntyp1,ntyp1
if (ucase(nam).eq.restyp(i)) then
rescode=i
return
if (ucase(nam).eq.restyp(i)) then
rescode=i
return
@@
-15,7
+15,7
@@
enddo
else
enddo
else
- do i=1,ntyp1
+ do i=-ntyp1,ntyp1
if (nam(1:1).eq.onelet(i)) then
rescode=i
return
if (nam(1:1).eq.onelet(i)) then
rescode=i
return
diff --git
a/source/xdrfpdb/src-M/xdrf2pdb.F
b/source/xdrfpdb/src-M/xdrf2pdb.F
index
c87e9ff
..
503d7d7
100644
(file)
--- a/
source/xdrfpdb/src-M/xdrf2pdb.F
+++ b/
source/xdrfpdb/src-M/xdrf2pdb.F
@@
-88,9
+88,9
@@
endif
open(9,file=pdbfile)
nnt = 1
endif
open(9,file=pdbfile)
nnt = 1
- if (itype(1).eq.21) nnt = 2
+ if (itype(1).eq.ntyp1) nnt = 2
nct=nres
nct=nres
- if (itype(nres).eq.21) nct = nres-1
+ if (itype(nres).eq.ntyp1) nct = nres-1
print *,"nnt",nnt," nct",nct
print *,"file",arg
call xdrfopen(ixdrf,arg, "r", iret)
print *,"nnt",nnt," nct",nct
print *,"file",arg
call xdrfopen(ixdrf,arg, "r", iret)