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cluster_wham Adam's changes
author
Cezary Czaplewski
<czarek@chem.univ.gda.pl>
Fri, 28 May 2021 08:50:40 +0000
(10:50 +0200)
committer
Cezary Czaplewski
<czarek@chem.univ.gda.pl>
Fri, 28 May 2021 08:50:40 +0000
(10:50 +0200)
source/cluster/wham/src-HCD-5D/COMMON.CHAIN
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source/cluster/wham/src-HCD-5D/COMMON.SHIELD
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source/cluster/wham/src-HCD-5D/chain_symmetry.F
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source/cluster/wham/src-HCD-5D/energy_p_new.F
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source/cluster/wham/src-HCD-5D/geomout.F
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source/cluster/wham/src-HCD-5D/read_coords.F
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source/cluster/wham/src-HCD-5D/readrtns.F
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source/cluster/wham/src-HCD-5D/ssMD.F
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source/cluster/wham/src-HCD-5D/wrtclust.f
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diff --git
a/source/cluster/wham/src-HCD-5D/COMMON.CHAIN
b/source/cluster/wham/src-HCD-5D/COMMON.CHAIN
index
2b481a5
..
a17e113
100644
(file)
--- a/
source/cluster/wham/src-HCD-5D/COMMON.CHAIN
+++ b/
source/cluster/wham/src-HCD-5D/COMMON.CHAIN
@@
-3,7
+3,7
@@
& tabpermchain,ishift_pdb,iz_sc,nres_chomo
double precision c,cref,crefjlee,cref_pdb,dc,xloc,xrot,dc_norm,
& t,r,prod,rt,chomo
& tabpermchain,ishift_pdb,iz_sc,nres_chomo
double precision c,cref,crefjlee,cref_pdb,dc,xloc,xrot,dc_norm,
& t,r,prod,rt,chomo
- common /chain/ c(3,maxres2+2),dc(3,maxres2),xloc(3,maxres),
+ common /chain/ c(3,maxres2+2),dc(3,0:maxres2),xloc(3,maxres),
& xrot(3,maxres),dc_norm(3,maxres2),nres,nres0
common /rotmat/ t(3,3,maxres),r(3,3,maxres),prod(3,3,maxres),
& rt(3,3,maxres)
& xrot(3,maxres),dc_norm(3,maxres2),nres,nres0
common /rotmat/ t(3,3,maxres),r(3,3,maxres),prod(3,3,maxres),
& rt(3,3,maxres)
diff --git
a/source/cluster/wham/src-HCD-5D/COMMON.SHIELD
b/source/cluster/wham/src-HCD-5D/COMMON.SHIELD
index
1f96c94
..
8d89f0b
100644
(file)
--- a/
source/cluster/wham/src-HCD-5D/COMMON.SHIELD
+++ b/
source/cluster/wham/src-HCD-5D/COMMON.SHIELD
@@
-5,10
+5,11
@@
common /shield/ VSolvSphere,VSolvSphere_div,buff_shield,
& long_r_sidechain(ntyp),
& short_r_sidechain(ntyp),fac_shield(maxres),wshield,
common /shield/ VSolvSphere,VSolvSphere_div,buff_shield,
& long_r_sidechain(ntyp),
& short_r_sidechain(ntyp),fac_shield(maxres),wshield,
- & grad_shield_side(3,maxcont,-1:maxres),grad_shield(3,-1:maxres),
- & grad_shield_loc(3,maxcont,-1:maxres),
- & ishield_list(maxres),shield_list(maxcont,maxres),
- & ees0plist(maxcont,maxres)
+ & grad_shield_side(3,maxint_res,-1:maxres),
+ & grad_shield(3,-1:maxres),
+ & grad_shield_loc(3,maxint_res,-1:maxres),
+ & ishield_list(maxres),shield_list(maxint_res,maxres),
+ & ees0plist(maxint_res,maxres)
diff --git
a/source/cluster/wham/src-HCD-5D/chain_symmetry.F
b/source/cluster/wham/src-HCD-5D/chain_symmetry.F
index
1406d1d
..
8c36855
100644
(file)
--- a/
source/cluster/wham/src-HCD-5D/chain_symmetry.F
+++ b/
source/cluster/wham/src-HCD-5D/chain_symmetry.F
@@
-7,6
+7,7
@@
c
implicit none
include "DIMENSIONS"
include "COMMON.IOUNITS"
implicit none
include "DIMENSIONS"
include "COMMON.IOUNITS"
+ include "COMMON.CONTROL"
integer nchain,nres,itype(nres),chain_border(2,maxchain),
& chain_length(nchain),itemp(maxchain),
& npermchain,tabpermchain(maxchain,maxperm),
integer nchain,nres,itype(nres),chain_border(2,maxchain),
& chain_length(nchain),itemp(maxchain),
& npermchain,tabpermchain(maxchain,maxperm),
@@
-42,6
+43,7
@@
c
nchain_group=nchain_group+1
iieq=1
iequiv(iieq,nchain_group)=i
nchain_group=nchain_group+1
iieq=1
iequiv(iieq,nchain_group)=i
+ if (symetr.eq.1) then
do j=i+1,nchain
if (iflag(j).gt.0.or.chain_length(i).ne.chain_length(j)) cycle
c k=0
do j=i+1,nchain
if (iflag(j).gt.0.or.chain_length(i).ne.chain_length(j)) cycle
c k=0
@@
-57,6
+59,7
@@
c k=k+1
iieq=iieq+1
iequiv(iieq,nchain_group)=j
enddo
iieq=iieq+1
iequiv(iieq,nchain_group)=j
enddo
+ endif
nequiv(nchain_group)=iieq
enddo
write(iout,*) "Number of equivalent chain groups:",nchain_group
nequiv(nchain_group)=iieq
enddo
write(iout,*) "Number of equivalent chain groups:",nchain_group
diff --git
a/source/cluster/wham/src-HCD-5D/energy_p_new.F
b/source/cluster/wham/src-HCD-5D/energy_p_new.F
index
4fa79c5
..
e969ea3
100644
(file)
--- a/
source/cluster/wham/src-HCD-5D/energy_p_new.F
+++ b/
source/cluster/wham/src-HCD-5D/energy_p_new.F
@@
-3544,6
+3544,8
@@
C Third- and fourth-order contributions from turns
common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
& dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
& num_conti,j1,j2
common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
& dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
& num_conti,j1,j2
+ double precision sslipi,sslipj,ssgradlipi,ssgradlipj,faclipij
+ common /lipcalc/ sslipi,sslipj,ssgradlipi,ssgradlipj,faclipij
j=i+3
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C
j=i+3
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C
diff --git
a/source/cluster/wham/src-HCD-5D/geomout.F
b/source/cluster/wham/src-HCD-5D/geomout.F
index
be43686
..
d513764
100644
(file)
--- a/
source/cluster/wham/src-HCD-5D/geomout.F
+++ b/
source/cluster/wham/src-HCD-5D/geomout.F
@@
-10,10
+10,22
@@
include 'COMMON.SBRIDGE'
include 'COMMON.TEMPFAC'
character*50 tytul
include 'COMMON.SBRIDGE'
include 'COMMON.TEMPFAC'
character*50 tytul
- character*1 chainid(10) /'A','B','C','D','E','F','G','H','I','J'/
dimension ica(maxres)
dimension ica(maxres)
+ character*1 chainid(32) /'A','B','C','D','E','F','G','H','I','J',
+ & 'K','L','M','N','O','P','Q','R','S','T','U','V','W','X','Y','Z',
+ & '1','2','3','4','5','6'/
write (ipdb,'(3a,1pe15.5,a,0pf7.2)') 'REMARK ',tytul(:20),
& ' ENERGY ',etot,' RMS ',rmsd
write (ipdb,'(3a,1pe15.5,a,0pf7.2)') 'REMARK ',tytul(:20),
& ' ENERGY ',etot,' RMS ',rmsd
+ do i=1,nss
+ ici=ireschain(ihpb(i)-nres)
+ icj=ireschain(jhpb(i)-nres)
+ iri=ihpb(i)-chain_border(1,ici)+1-nres
+ irj=jhpb(i)-chain_border(1,icj)+1-nres
+c write (iout,*) ihpb(i),ici,iri,jhpb(i),icj,irj
+ write(ipdb,'(a6,i4,1x,a3,1x,a1,i5,4x,a3,1x,a1,i5,38x,f5.2)')
+ & 'SSBOND',i,'CYS',chainid(ici),iri,'CYS',chainid(icj),irj,
+ & dist(ihpb(i),jhpb(i))
+ enddo
iatom=0
ichain=1
ires=0
iatom=0
ichain=1
ires=0
diff --git
a/source/cluster/wham/src-HCD-5D/read_coords.F
b/source/cluster/wham/src-HCD-5D/read_coords.F
index
facbc27
..
20abce5
100644
(file)
--- a/
source/cluster/wham/src-HCD-5D/read_coords.F
+++ b/
source/cluster/wham/src-HCD-5D/read_coords.F
@@
-49,8
+49,8
@@
c Set the scratchfile names
#endif
c 1/27/05 AL Change stored coordinates to single precision and don't store
c energy components in the binary databases.
#endif
c 1/27/05 AL Change stored coordinates to single precision and don't store
c energy components in the binary databases.
- lenrec=12*(nres+nct-nnt+1)+4*(2*nss+2)+16
- lenrec_in=12*(nres+nct-nnt+1)+4*(2*nss+2)+24
+ lenrec=12*(nres+nct-nnt+1)+4*(ns+2)+16
+ lenrec_in=12*(nres+nct-nnt+1)+4*(ns+2)+24
#ifdef DEBUG
write (iout,*) "nres",nres," nnt",nnt," nct",nct," nss", nss
write (iout,*) "lenrec_in",lenrec_in
#ifdef DEBUG
write (iout,*) "nres",nres," nnt",nnt," nct",nct," nss", nss
write (iout,*) "lenrec_in",lenrec_in
@@
-217,19
+217,28
@@
c call flush(iout)
if (iret.eq.0) goto 101
call xdrfint_(ixdrf, nss, iret)
if (iret.eq.0) goto 101
if (iret.eq.0) goto 101
call xdrfint_(ixdrf, nss, iret)
if (iret.eq.0) goto 101
- do j=1,nss
- if (dyn_ss) then
- call xdrfint(ixdrf, idssb(j), iret)
- call xdrfint(ixdrf, jdssb(j), iret)
- idssb(j)=idssb(j)-nres
- jdssb(j)=jdssb(j)-nres
- else
- call xdrfint_(ixdrf, ihpb(j), iret)
- if (iret.eq.0) goto 101
- call xdrfint_(ixdrf, jhpb(j), iret)
- if (iret.eq.0) goto 101
- endif
- enddo
+ if (dyn_ss) then
+ do k=1,nss
+ call xdrfint(ixdrf, idssb(k), iret)
+ call xdrfint(ixdrf, jdssb(k), iret)
+ ihpb(k)=iss(idssb(k)-nres)+nres
+ jhpb(k)=iss(jdssb(k)-nres)+nres
+#ifdef DEBUG
+ write (iout,*) "jj",jj+1," dyn_ss:",idssb(k)-nres,
+ & jdssb(k)-nres,ihpb(k),jhpb(k)
+#endif
+ enddo
+ else
+ do k=1,nss
+ call xdrfint(ixdrf, ihpb(k), iret)
+ if (iret.eq.0) goto 101
+ call xdrfint(ixdrf, jhpb(k), iret)
+ if (iret.eq.0) goto 101
+#ifdef DEBUG
+ write (iout,*) "jj",jj+1," stat_ss:",ihpb(k),jhpb(k)
+#endif
+ enddo
+ endif
call xdrffloat_(ixdrf,reini,iret)
if (iret.eq.0) goto 101
call xdrffloat_(ixdrf,refree,iret)
call xdrffloat_(ixdrf,reini,iret)
if (iret.eq.0) goto 101
call xdrffloat_(ixdrf,refree,iret)
@@
-249,17
+258,28
@@
c write (iout,*) "iret",iret
c write (iout,*) "nss",nss
call flush(iout)
if (iret.eq.0) goto 101
c write (iout,*) "nss",nss
call flush(iout)
if (iret.eq.0) goto 101
- do k=1,nss
- if (dyn_ss) then
- call xdrfint(ixdrf, idssb(k), iret)
- call xdrfint(ixdrf, jdssb(k), iret)
+ if (dyn_ss) then
+ do k=1,nss
+ call xdrfint(ixdrf, idssb(k), iret)
+ call xdrfint(ixdrf, jdssb(k), iret)
+ ihpb(k)=iss(idssb(k)-nres)+nres
+ jhpb(k)=iss(jdssb(k)-nres)+nres
+#ifdef DEBUG
+ write (iout,*) "jj",jj+1," dyn_ss:",idssb(k)-nres,
+ & jdssb(k)-nres,ihpb(k),jhpb(k)
+#endif
+ enddo
else
else
- call xdrfint(ixdrf, ihpb(k), iret)
- if (iret.eq.0) goto 101
- call xdrfint(ixdrf, jhpb(k), iret)
- if (iret.eq.0) goto 101
+ do k=1,nss
+ call xdrfint(ixdrf, ihpb(k), iret)
+ if (iret.eq.0) goto 101
+ call xdrfint(ixdrf, jhpb(k), iret)
+ if (iret.eq.0) goto 101
+#ifdef DEBUG
+ write (iout,*) "jj",jj+1," stat_ss:",ihpb(k),jhpb(k)
+#endif
+ enddo
endif
endif
- enddo
call xdrffloat(ixdrf,reini,iret)
if (iret.eq.0) goto 101
call xdrffloat(ixdrf,refree,iret)
call xdrffloat(ixdrf,reini,iret)
if (iret.eq.0) goto 101
call xdrffloat(ixdrf,refree,iret)
@@
-391,10
+411,9
@@
c------------------------------------------------------------------------------
include "COMMON.SBRIDGE"
include "COMMON.GEO"
integer i,j,jj,jjj,jj_old,icount,k,kk,l,ii,ib
include "COMMON.SBRIDGE"
include "COMMON.GEO"
integer i,j,jj,jjj,jj_old,icount,k,kk,l,ii,ib
- & nn,nn1,inan,Next,itj,chalen
+ & nn,nn1,inan,Next,itj
double precision etot,energia(0:max_ene)
jjj=jjj+1
double precision etot,energia(0:max_ene)
jjj=jjj+1
- chalen=int((nct-nnt+2)/symetr)
call int_from_cart1(.false.)
do j=nnt+1,nct
if ((vbld(j).lt.2.0d0 .or. vbld(j).gt.5.0d0)
call int_from_cart1(.false.)
do j=nnt+1,nct
if ((vbld(j).lt.2.0d0 .or. vbld(j).gt.5.0d0)
@@
-402,8
+421,7
@@
c------------------------------------------------------------------------------
if (j.gt.2) then
if (itel(j).ne.0 .and. itel(j-1).ne.0) then
write (iout,*) "Conformation",jjj,jj+1
if (j.gt.2) then
if (itel(j).ne.0 .and. itel(j-1).ne.0) then
write (iout,*) "Conformation",jjj,jj+1
- write (iout,*) "Bad CA-CA bond length",j," ",vbld(j),itel(j),
- & chalen
+ write (iout,*) "Bad CA-CA bond length",j," ",vbld(j),itel(j)
write (iout,*) "The Cartesian geometry is:"
write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres)
write (iout,'(8f10.5)') ((c(l,k+nres),l=1,3),k=nnt,nct)
write (iout,*) "The Cartesian geometry is:"
write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres)
write (iout,'(8f10.5)') ((c(l,k+nres),l=1,3),k=nnt,nct)
@@
-671,17
+689,17
@@
C#define DEBUG
write (iout,*) "Reading binary file, record",iii," ii",ii
call flush(iout)
#endif
write (iout,*) "Reading binary file, record",iii," ii",ii
call flush(iout)
#endif
- if (dyn_ss) then
- read(icbase,rec=iii) ((allcart(j,i,ij),j=1,3),i=1,nres),
- & ((allcart(j,i,ij),j=1,3),i=nnt+nres,nct+nres),
+c if (dyn_ss) then
+c read(icbase,rec=iii) ((allcart(j,i,ij),j=1,3),i=1,nres),
+c & ((allcart(j,i,ij),j=1,3),i=nnt+nres,nct+nres),
c & nss_all(ij),(ihpb_all(i,ij),jhpb_all(i,ij),i=1,nss),
c & nss_all(ij),(ihpb_all(i,ij),jhpb_all(i,ij),i=1,nss),
- & entfac(ii),rmstb(ii)
- else
+c & entfac(ii),rmstb(ii)
+c else
read(icbase,rec=iii) ((allcart(j,i,ij),j=1,3),i=1,nres),
& ((allcart(j,i,ij),j=1,3),i=nnt+nres,nct+nres),
& nss_all(ij),(ihpb_all(i,ij),jhpb_all(i,ij),i=1,nss),
& entfac(ii),rmstb(ii)
read(icbase,rec=iii) ((allcart(j,i,ij),j=1,3),i=1,nres),
& ((allcart(j,i,ij),j=1,3),i=nnt+nres,nct+nres),
& nss_all(ij),(ihpb_all(i,ij),jhpb_all(i,ij),i=1,nss),
& entfac(ii),rmstb(ii)
- endif
+c endif
#ifdef DEBUG
write (iout,*) ii,iii,ij,entfac(ii)
write (iout,'(8f10.5)') ((allcart(j,i,ij),j=1,3),i=1,nres)
#ifdef DEBUG
write (iout,*) ii,iii,ij,entfac(ii)
write (iout,'(8f10.5)') ((allcart(j,i,ij),j=1,3),i=1,nres)
@@
-738,17
+756,17
@@
c
write (iout,*) "Writing binary file, record",iii," ii",ii
call flush(iout)
#endif
write (iout,*) "Writing binary file, record",iii," ii",ii
call flush(iout)
#endif
- if (dyn_ss) then
- write(unit_out,rec=iii) ((allcart(j,i,ij),j=1,3),i=1,nres),
- & ((allcart(j,i,ij),j=1,3),i=nnt+nres,nct+nres),
+c if (dyn_ss) then
+c write(unit_out,rec=iii) ((allcart(j,i,ij),j=1,3),i=1,nres),
+c & ((allcart(j,i,ij),j=1,3),i=nnt+nres,nct+nres),
c & nss_all(ij),(ihpb_all(i,ij),jhpb_all(i,ij),i=1,nss_all(ij))
c & nss_all(ij),(ihpb_all(i,ij),jhpb_all(i,ij),i=1,nss_all(ij))
- & entfac(ii),rmstb(ii)
- else
+c & entfac(ii),rmstb(ii)
+c else
write(unit_out,rec=iii) ((allcart(j,i,ij),j=1,3),i=1,nres),
& ((allcart(j,i,ij),j=1,3),i=nnt+nres,nct+nres),
& nss_all(ij),(ihpb_all(i,ij),jhpb_all(i,ij),i=1,nss_all(ij)),
& entfac(ii),rmstb(ii)
write(unit_out,rec=iii) ((allcart(j,i,ij),j=1,3),i=1,nres),
& ((allcart(j,i,ij),j=1,3),i=nnt+nres,nct+nres),
& nss_all(ij),(ihpb_all(i,ij),jhpb_all(i,ij),i=1,nss_all(ij)),
& entfac(ii),rmstb(ii)
- endif
+c endif
#ifdef DEBUG
write (iout,'(8f10.5)') ((allcart(j,i,ij),j=1,3),i=1,nres)
write (iout,'(8f10.4)') ((allcart(j,i,ij),j=1,3),i=nnt+nres,
#ifdef DEBUG
write (iout,'(8f10.5)') ((allcart(j,i,ij),j=1,3),i=1,nres)
write (iout,'(8f10.4)') ((allcart(j,i,ij),j=1,3),i=nnt+nres,
diff --git
a/source/cluster/wham/src-HCD-5D/readrtns.F
b/source/cluster/wham/src-HCD-5D/readrtns.F
index
e9e576f
..
2cd4ee1
100644
(file)
--- a/
source/cluster/wham/src-HCD-5D/readrtns.F
+++ b/
source/cluster/wham/src-HCD-5D/readrtns.F
@@
-27,6
+27,7
@@
C
read (INP,'(a80)') titel
call card_concat(controlcard)
read (INP,'(a80)') titel
call card_concat(controlcard)
+ dyn_ss = index(controlcard,"DYN_SS").gt.0
energy_dec=(index(controlcard,'ENERGY_DEC').gt.0)
unres_pdb = index(controlcard,'UNRES_PDB') .gt. 0
call readi(controlcard,'TORMODE',tor_mode,0)
energy_dec=(index(controlcard,'ENERGY_DEC').gt.0)
unres_pdb = index(controlcard,'UNRES_PDB') .gt. 0
call readi(controlcard,'TORMODE',tor_mode,0)
diff --git
a/source/cluster/wham/src-HCD-5D/ssMD.F
b/source/cluster/wham/src-HCD-5D/ssMD.F
index
9b2908f
..
a62f7be
100644
(file)
--- a/
source/cluster/wham/src-HCD-5D/ssMD.F
+++ b/
source/cluster/wham/src-HCD-5D/ssMD.F
@@
-496,8
+496,8
@@
cgrad enddo
cgrad enddo
do l=1,3
cgrad enddo
do l=1,3
- gvdwc(l,i)=gvdwc(l,i)-gg(l)+gg_lipi(k)
- gvdwc(l,j)=gvdwc(l,j)+gg(l)+gg_lipj(k)
+ gvdwc(l,i)=gvdwc(l,i)-gg(l)+gg_lipi(l)
+ gvdwc(l,j)=gvdwc(l,j)+gg(l)+gg_lipj(l)
enddo
return
enddo
return
@@
-571,7
+571,7
@@
c Local variables
logical found
integer i_newnss(1024),displ(0:1024)
integer g_newihpb(maxdim_cont),g_newjhpb(maxdim_cont),g_newnss
logical found
integer i_newnss(1024),displ(0:1024)
integer g_newihpb(maxdim_cont),g_newjhpb(maxdim_cont),g_newnss
-
+ nfgtasks=1
allnss=0
do i=1,ns-1
do j=i+1,ns
allnss=0
do i=1,ns-1
do j=i+1,ns
diff --git
a/source/cluster/wham/src-HCD-5D/wrtclust.f
b/source/cluster/wham/src-HCD-5D/wrtclust.f
index
e21494a
..
0415640
100644
(file)
--- a/
source/cluster/wham/src-HCD-5D/wrtclust.f
+++ b/
source/cluster/wham/src-HCD-5D/wrtclust.f
@@
-189,7
+189,7
@@
c create InsightII command file for their displaying in different colors
c write (iout,*) "cfname",cfname
OPEN(ipdb,FILE=CFNAME,STATUS='UNKNOWN',FORM='FORMATTED')
write (ipdb,'(a,f8.2)')
c write (iout,*) "cfname",cfname
OPEN(ipdb,FILE=CFNAME,STATUS='UNKNOWN',FORM='FORMATTED')
write (ipdb,'(a,f8.2)')
- & "REMAR AVERAGE CONFORMATIONS AT TEMPERATURE",temper
+ & "REMARK AVERAGE CONFORMATIONS AT TEMPERATURE",temper
close (ipdb)
I=1
ICON=NCONF(1,1)
close (ipdb)
I=1
ICON=NCONF(1,1)
@@
-227,6
+227,13
@@
c write (iout,*) "ncon_out",ncon_out
c(k,ii)=allcart(k,ii,icon)
enddo
enddo
c(k,ii)=allcart(k,ii,icon)
enddo
enddo
+ nss=nss_all(icon)
+ write (iout,*) "ICON",icon," nss",nss
+ do k=1,nss
+ ihpb(k)=ihpb_all(k,icon)
+ jhpb(k)=jhpb_all(k,icon)
+ write (iout,*) ihpb(k),jhpb(k)
+ enddo
call center
call pdbout(totfree(icon)/beta_h(ib),rmstb(icon),titel)
write (ipdb,'("TER")')
call center
call pdbout(totfree(icon)/beta_h(ib),rmstb(icon),titel)
write (ipdb,'("TER")')
@@
-240,6
+247,7
@@
c Average structures and structures closest to average
call ave_coord(i)
write (ipdb,'(a,i5)') "REMARK CLUSTER",i
call center
call ave_coord(i)
write (ipdb,'(a,i5)') "REMARK CLUSTER",i
call center
+ nss=0
call pdbout(totfree_gr(i)/beta_h(ib),rmsave(i),titel)
write (ipdb,'("TER")')
if (print_fittest.and.(nsaxs.gt.0 .or. nhpb.gt.0
call pdbout(totfree_gr(i)/beta_h(ib),rmsave(i),titel)
write (ipdb,'("TER")')
if (print_fittest.and.(nsaxs.gt.0 .or. nhpb.gt.0
@@
-530,6
+538,7
@@
c------------------------------------------------------------------------------
include 'COMMON.CLUSTER'
include 'COMMON.CHAIN'
include 'COMMON.INTERACT'
include 'COMMON.CLUSTER'
include 'COMMON.CHAIN'
include 'COMMON.INTERACT'
+ include 'COMMON.SBRIDGE'
include 'COMMON.VAR'
include 'COMMON.FFIELD'
include 'COMMON.TORCNSTR'
include 'COMMON.VAR'
include 'COMMON.FFIELD'
include 'COMMON.TORCNSTR'
@@
-570,6
+579,11
@@
c & " Edihcnstr",edihcnstr
c(j,i)=allcart(j,i,jconmin)
enddo
enddo
c(j,i)=allcart(j,i,jconmin)
enddo
enddo
+ nss=nss_all(jconmin)
+ do k=1,nss
+ ihpb(k)=ihpb_all(k,jconmin)
+ jhpb(k)=jhpb_all(k,jconmin)
+ enddo
return
end
c------------------------------------------------------------------------------
return
end
c------------------------------------------------------------------------------
@@
-583,6
+597,7
@@
c------------------------------------------------------------------------------
include 'COMMON.CHAIN'
include 'COMMON.INTERACT'
include 'COMMON.VAR'
include 'COMMON.CHAIN'
include 'COMMON.INTERACT'
include 'COMMON.VAR'
+ include 'COMMON.SBRIDGE'
logical non_conv
double precision przes(3),obrot(3,3)
integer i,ii,j,k,icon,jcon,jconmin,igr,ipermmin
logical non_conv
double precision przes(3),obrot(3,3)
integer i,ii,j,k,icon,jcon,jconmin,igr,ipermmin
@@
-616,6
+631,15
@@
c write (iout,*) "rmsmin",rmsmin," rms",rms
c(j,i)=allcart(j,i,jconmin)
enddo
enddo
c(j,i)=allcart(j,i,jconmin)
enddo
enddo
+ nss=nss_all(jconmin)
+c write (iout,*) "jconmin",jconmin," nss",nss
+ call flush(iout)
+ do k=1,nss
+ ihpb(k)=ihpb_all(k,jconmin)
+ jhpb(k)=jhpb_all(k,jconmin)
+c write (iout,*) "k",k," ihpb",ihpb(k)," jhpb",jhpb(k)
+ enddo
+ call flush(iout)
return
end
c------------------------------------------------------------------------------
return
end
c------------------------------------------------------------------------------