From: Cezary Czaplewski <czarek@chem.univ.gda.pl>
Date: Mon, 15 Jun 2020 23:29:29 +0000 (+0200)
Subject: cluster correction
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=ab695e2bb5e28825f160d84875b68d48c5c0f493

cluster correction
---

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)