From 8d43c6830c2eb4067bc7538f70dfd11e62a3557a Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Tue, 16 Jun 2020 01:29:29 +0200 Subject: [PATCH] cluster correction --- .../wham/src-HCD/Makefile-MPICH-ifort-okeanos | 7 ++++- source/cluster/wham/src-HCD/srtclust.f | 32 ++++++++++++++------ source/cluster/wham/src-HCD/wrtclust.f | 17 ++++++----- 3 files changed, 39 insertions(+), 17 deletions(-) diff --git a/source/cluster/wham/src-HCD/Makefile-MPICH-ifort-okeanos b/source/cluster/wham/src-HCD/Makefile-MPICH-ifort-okeanos index 425bed2..7ce5b9c 100644 --- a/source/cluster/wham/src-HCD/Makefile-MPICH-ifort-okeanos +++ b/source/cluster/wham/src-HCD/Makefile-MPICH-ifort-okeanos @@ -1,8 +1,11 @@ #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 +#OPTE = ${OPT} 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: @@ -113,6 +116,8 @@ NEWCORR5D_DFA: ${object} dfa.o xdrf/libxdrf.a 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 diff --git a/source/cluster/wham/src-HCD/srtclust.f b/source/cluster/wham/src-HCD/srtclust.f index 5d8b064..bf1d7e3 100644 --- a/source/cluster/wham/src-HCD/srtclust.f +++ b/source/cluster/wham/src-HCD/srtclust.f @@ -86,10 +86,8 @@ c---------------------------------------------------------------------- include 'COMMON.CLUSTER' include 'COMMON.FREE' include 'COMMON.IOUNITS' + include 'COMMON.CONTROL' 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 @@ -100,18 +98,34 @@ c---------------------------------------------------------------------- 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" - 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 - 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 diff --git a/source/cluster/wham/src-HCD/wrtclust.f b/source/cluster/wham/src-HCD/wrtclust.f index 91fc05e..e21494a 100644 --- a/source/cluster/wham/src-HCD/wrtclust.f +++ b/source/cluster/wham/src-HCD/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 - 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 @@ -248,13 +248,14 @@ c Average structures and structures closest to average else call closest_coord(i) endif + if (refstr) then 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.) -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 @@ -590,6 +591,8 @@ c------------------------------------------------------------------------------ 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 @@ -607,7 +610,7 @@ c write (iout,*) "jcon",jcon," rms",rms," rmsmin",rmsmin 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) -- 1.7.9.5