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cluster correction
author
Cezary Czaplewski
<czarek@chem.univ.gda.pl>
Mon, 15 Jun 2020 23:30:57 +0000
(
01:30
+0200)
committer
Cezary Czaplewski
<czarek@chem.univ.gda.pl>
Mon, 15 Jun 2020 23:30:57 +0000
(
01:30
+0200)
source/cluster/wham/src-HCD-5D/Makefile-MPICH-ifort-okeanos
patch
|
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source/cluster/wham/src-HCD-5D/srtclust.f
patch
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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/Makefile-MPICH-ifort-okeanos
b/source/cluster/wham/src-HCD-5D/Makefile-MPICH-ifort-okeanos
index
425bed2
..
7ce5b9c
100644
(file)
--- a/
source/cluster/wham/src-HCD-5D/Makefile-MPICH-ifort-okeanos
+++ b/
source/cluster/wham/src-HCD-5D/Makefile-MPICH-ifort-okeanos
@@
-1,8
+1,11
@@
#INSTALL_DIR = /opt/cray/mpt/7.3.2/gni/mpich-intel/15.0
FC = ftn
#INSTALL_DIR = /opt/cray/mpt/7.3.2/gni/mpich-intel/15.0
FC = ftn
-OPT = -O3 -ip -mcmodel=medium -shared-intel -dynamic
+OPT = -O2 -ip -mcmodel=medium -shared-intel -dynamic
+OPTE = -O3 -ip -mcmodel=medium -shared-intel -dynamic
#OPT = -CB -g -mcmodel=medium -shared-intel -dynamic
#OPT = -CB -g -mcmodel=medium -shared-intel -dynamic
+#OPTE = ${OPT}
FFLAGS = ${OPT} -c -I. -Iinclude_unres -I$(INSTALL_DIR)/include
FFLAGS = ${OPT} -c -I. -Iinclude_unres -I$(INSTALL_DIR)/include
+FFLAGSE = ${OPTE} -c -I. -Iinclude_unres -I$(INSTALL_DIR)/include
LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a
.c.o:
LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a
.c.o:
@@
-113,6
+116,8
@@
NEWCORR5D_DFA: ${object} dfa.o xdrf/libxdrf.a
xdrf/libxdrf.a:
cd xdrf && make
xdrf/libxdrf.a:
cd xdrf && make
+energy_p_new.o: energy_p_new.F
+ ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new.F
clean:
/bin/rm -f *.o && /bin/rm -f compinfo && cd xdrf && make clean
clean:
/bin/rm -f *.o && /bin/rm -f compinfo && cd xdrf && make clean
diff --git
a/source/cluster/wham/src-HCD-5D/srtclust.f
b/source/cluster/wham/src-HCD-5D/srtclust.f
index
5d8b064
..
bf1d7e3
100644
(file)
--- a/
source/cluster/wham/src-HCD-5D/srtclust.f
+++ b/
source/cluster/wham/src-HCD-5D/srtclust.f
@@
-86,10
+86,8
@@
c----------------------------------------------------------------------
include 'COMMON.CLUSTER'
include 'COMMON.FREE'
include 'COMMON.IOUNITS'
include 'COMMON.CLUSTER'
include 'COMMON.FREE'
include 'COMMON.IOUNITS'
+ include 'COMMON.CONTROL'
double precision prob(maxgr)
double precision prob(maxgr)
- write (iout,
- & '("Free energies, probabilities and rmsds of clusters at",
- & f6.1," K")') 1.0d0/(1.987d-3*beta_h(ib))
prob(1)=1.0d0
sumprob=1.0d0
do i=2,ngr
prob(1)=1.0d0
sumprob=1.0d0
do i=2,ngr
@@
-100,18
+98,34
@@
c----------------------------------------------------------------------
prob(i)=prob(i)/sumprob
enddo
sumprob=0.0d0
prob(i)=prob(i)/sumprob
enddo
sumprob=0.0d0
- write(iout,'(/7x,4a20)') " RMSD","TMscore","GDT_TS","GDT_HA"
- write(iout,'(a5,2x,a6,10a10)')"clust","efree","cl.ave.",
+ write (iout,*)
+ if (refstr) then
+ write (iout,
+ & '("Free energies, probabilities and rmsds of clusters at",
+ & f6.1," K")') 1.0d0/(1.987d-3*beta_h(ib))
+ write(iout,'(/7x,4a20)') " RMSD","TMscore","GDT_TS","GDT_HA"
+ write(iout,'(a5,2x,a6,10a10)')"clust","efree","cl.ave.",
& "ave.str.",
& "cl.ave.","ave.str","cl.ave","ave.str.","cl.ave","ave.str.",
& "prob","sumprob"
& "ave.str.",
& "cl.ave.","ave.str","cl.ave","ave.str.","cl.ave","ave.str.",
& "prob","sumprob"
- do i=1,ngr
- sumprob=sumprob+prob(i)
- write (iout,'(i3,2x,f8.1,2f10.3,6f10.4,2f10.4)')
+ do i=1,ngr
+ sumprob=sumprob+prob(i)
+ write (iout,'(i3,2x,f8.1,2f10.3,6f10.4,2f10.4)')
& i,totfree_gr(i)/beta_h(ib),
& rmsave(i),rms_closest(i),tmscore_ave(i),tmscore_closest(i),
& gdt_ts_ave(i),gdt_ts_closest(i),gdt_ha_ave(i),
& gdt_ha_closest(i),prob(i),sumprob
& i,totfree_gr(i)/beta_h(ib),
& rmsave(i),rms_closest(i),tmscore_ave(i),tmscore_closest(i),
& gdt_ts_ave(i),gdt_ts_closest(i),gdt_ha_ave(i),
& gdt_ha_closest(i),prob(i),sumprob
- enddo
+ enddo
+ else
+ write (iout,
+ & '("Free energies and probabilities of clusters at",
+ & f6.1," K")') 1.0d0/(1.987d-3*beta_h(ib))
+ write(iout,'(a5,2x,a6,3a10)')"clust","efree","prob","sumprob"
+ do i=1,ngr
+ sumprob=sumprob+prob(i)
+ write (iout,'(i3,2x,f8.1,2f10.4)')
+ & i,totfree_gr(i)/beta_h(ib),prob(i),sumprob
+ enddo
+ endif
RETURN
END
RETURN
END
diff --git
a/source/cluster/wham/src-HCD-5D/wrtclust.f
b/source/cluster/wham/src-HCD-5D/wrtclust.f
index
91fc05e
..
e21494a
100644
(file)
--- a/
source/cluster/wham/src-HCD-5D/wrtclust.f
+++ b/
source/cluster/wham/src-HCD-5D/wrtclust.f
@@
-186,7
+186,7
@@
c Write out a number of conformations from each family in PDB format and
c create InsightII command file for their displaying in different colors
cfname=prefixp(:ilen(prefixp))//"_T"//ctemper(:ilen(ctemper))
& //"K_"//'ave'//exten
c create InsightII command file for their displaying in different colors
cfname=prefixp(:ilen(prefixp))//"_T"//ctemper(:ilen(ctemper))
& //"K_"//'ave'//exten
- write (iout,*) "cfname",cfname
+c write (iout,*) "cfname",cfname
OPEN(ipdb,FILE=CFNAME,STATUS='UNKNOWN',FORM='FORMATTED')
write (ipdb,'(a,f8.2)')
& "REMAR AVERAGE CONFORMATIONS AT TEMPERATURE",temper
OPEN(ipdb,FILE=CFNAME,STATUS='UNKNOWN',FORM='FORMATTED')
write (ipdb,'(a,f8.2)')
& "REMAR AVERAGE CONFORMATIONS AT TEMPERATURE",temper
@@
-248,13
+248,14
@@
c Average structures and structures closest to average
else
call closest_coord(i)
endif
else
call closest_coord(i)
endif
+ if (refstr) then
c write (iout,*) "Calling rmsnat"
c write (iout,*) "Calling rmsnat"
- rms_closest(i) = rmsnat(i)
-
- write (iout,*) "Cluster",i
- call TMscore_sub(rmsd,gdt_ts_closest(i),gdt_ha_closest(i),
+ rms_closest(i) = rmsnat(i)
+c write (iout,*) "Cluster",i
+ call TMscore_sub(rmsd,gdt_ts_closest(i),gdt_ha_closest(i),
& tmscore_closest(i),cfname,.true.)
& tmscore_closest(i),cfname,.true.)
-c write (iout,*) "WRTCLUST: nsaxs",nsaxs," i",i
+c write (iout,*) "WRTCLUST: nsaxs",nsaxs," i",i
+ endif
if (nsaxs.gt.0 .and. saxs_mode.eq.0) then
call e_saxs(Esaxs_constr)
Cnorm=0.0d0
if (nsaxs.gt.0 .and. saxs_mode.eq.0) then
call e_saxs(Esaxs_constr)
Cnorm=0.0d0
@@
-590,6
+591,8
@@
c------------------------------------------------------------------------------
double precision rmscalc
rmsmin=1.0d10
jconmin=nconf(igr,1)
double precision rmscalc
rmsmin=1.0d10
jconmin=nconf(igr,1)
+c write (iout,*) "CLOSEST_COORD: Average coords"
+c call cartprint
DO K=1,LICZ(IGR)
jcon=nconf(igr,k)
do i=1,2*nres
DO K=1,LICZ(IGR)
jcon=nconf(igr,k)
do i=1,2*nres
@@
-607,7
+610,7
@@
c write (iout,*) "jcon",jcon," rms",rms," rmsmin",rmsmin
endif
ENDDO ! K
c write (iout,*) "rmsmin",rmsmin," rms",rms
endif
ENDDO ! K
c write (iout,*) "rmsmin",rmsmin," rms",rms
-c call flush(iout)
+ call flush(iout)
do i=1,2*nres
do j=1,3
c(j,i)=allcart(j,i,jconmin)
do i=1,2*nres
do j=1,3
c(j,i)=allcart(j,i,jconmin)