From: czarek <cezary.czaplewski@ug.edu.pl>
Date: Mon, 28 Feb 2022 17:19:50 +0000 (+0100)
Subject: dist1cut statout 2 rmsd
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=e60965f49d9b673b981e806180d7da574e1ae17a

dist1cut statout 2 rmsd
---

diff --git a/source/unres/src-HCD-5D/geomout.F b/source/unres/src-HCD-5D/geomout.F
index 553dbf6..181a636 100644
--- a/source/unres/src-HCD-5D/geomout.F
+++ b/source/unres/src-HCD-5D/geomout.F
@@ -481,14 +481,14 @@ c-----------------------------------------------------------------
 #endif
 #endif
        if (AFMlog.gt.0) then
-       if (refstr) then
+        if (refstr) then
          call rms_nac_nnc(rms,frac,frac_nn,co,.false.)
           write (line1,'(i10,f15.2,3f12.3,f7.2,2f6.3,4f12.3,i5,$)')
      &          itime,totT,EK,potE+potEcomp(27),totE+potEcomp(27),
      &          rms,frac,frac_nn,kinetic_T,t_bath,gyrate(),
      &          potEcomp(23),me
           format1="a133"
-         else
+        else
 C          print *,'A CHUJ',potEcomp(23)
           write (line1,'(i10,f15.2,7f12.3,i5,$)')
      &           itime,totT,EK,potE+potEcomp(27),totE+potEcomp(27),
@@ -502,7 +502,7 @@ C          print *,'A CHUJ',potEcomp(23)
        distance=distance+(c(j,afmend)-c(j,afmbeg))**2
        enddo
        distance=dsqrt(distance)
-       if (refstr) then
+        if (refstr) then
          call rms_nac_nnc(rms,frac,frac_nn,co,.false.)
           write (line1,'(i10,f15.2,3f12.3,f7.2,2f6.3,f12.3,f10.1,2f8.2,
      &    f9.3,i5,$)')
@@ -511,7 +511,7 @@ C          print *,'A CHUJ',potEcomp(23)
      &          distance,potEcomp(23),me
           format1="a133"
 C          print *,"CHUJOWO"
-         else
+        else
 C          print *,'A CHUJ',potEcomp(23)
           write (line1,'(i10,f15.2,8f12.3,i5,$)')
      &           itime,totT,EK,potE+potEcomp(27),totE+potEcomp(27),
@@ -519,8 +519,26 @@ C          print *,'A CHUJ',potEcomp(23)
      &           distance,potEcomp(23),me
           format1="a114"
         endif
+       else if (dist1cut) then
+         call  rms_template(1,rmsd1)
+         call  rms_template(2,rmsd2)
+        if (refstr) then
+         call rms_nac_nnc(rms,frac,frac_nn,co,.false.)
+          write (line1,
+     &          '(i10,f15.2,3f12.3,f7.2,4f6.3,3f12.3,i5,2f7.2,$)')
+     &          itime,totT,EK,potE+potEcomp(27),totE+potEcomp(27),
+     &          rms,frac,frac_nn,co,amax,kinetic_T,t_bath,gyrate(),me,
+     &          rmsd1,rmsd2
+          format1="a147"
+        else
+          write (line1,'(i10,f15.2,7f12.3,i5,2f7.2,$)')
+     &           itime,totT,EK,potE+potEcomp(27),totE+potEcomp(27),
+     &           amax,kinetic_T,t_bath,gyrate(),me,rmsd1,rmsd2
+          format1="a128"
+        endif
+
        else
-       if (refstr) then
+        if (refstr) then
          call rms_nac_nnc(rms,frac,frac_nn,co,.false.)
           write (line1,'(i10,f15.2,3f12.3,f7.2,4f6.3,3f12.3,i5,$)')
      &          itime,totT,EK,potE+potEcomp(27),totE+potEcomp(27),
@@ -532,8 +550,8 @@ C          print *,'A CHUJ',potEcomp(23)
      &           amax,kinetic_T,t_bath,gyrate(),me
           format1="a114"
         endif
-        endif
-        if(usampl.and.totT.gt.eq_time) then
+       endif
+       if(usampl.and.totT.gt.eq_time) then
            if (loc_qlike) then
            write(line2,'(i5,2f9.4,300f7.4)') iset,uconst,uconst_back,
      &      (qfrag(ii1),ii1=1,nfrag),(qpair(ii2),ii2=1,npair),
@@ -548,11 +566,11 @@ C          print *,'A CHUJ',potEcomp(23)
            write(format2,'(a1,i3.3)') "a",23+7*nfrag+7*npair
      &             +21*nfrag_back
            endif
-        else
+       else
            format2="a001"
            line2=' '
-        endif
-        if (print_compon) then
+       endif
+       if (print_compon) then
           if(itime.eq.0) then
            write(format,'(a1,a4,a1,a4,a10)') "(",format1,",",format2,
      &                                                     ",31a12)"
@@ -563,10 +581,10 @@ C          print *,'A CHUJ',potEcomp(23)
      &                                                     ",31f12.3)"
           write (istat,format) line1,line2,
      &      (potEcomp(print_order(i)),i=1,nprint_ene)
-        else
+       else
           write(format,'(a1,a4,a1,a4,a1)') "(",format1,",",format2,")"
           write (istat,format) line1,line2
-        endif
+       endif
 #if defined(AIX)
         call flush(istat)
 #else
diff --git a/source/unres/src-HCD-5D/readrtns_CSA.F b/source/unres/src-HCD-5D/readrtns_CSA.F
index afad609..0f8b08a 100644
--- a/source/unres/src-HCD-5D/readrtns_CSA.F
+++ b/source/unres/src-HCD-5D/readrtns_CSA.F
@@ -3106,6 +3106,7 @@ c Alternative: reading from input
       call reada(controlcard,'DIST_CUT',dist_cut,5.0d0) ! for diff ways of calc sigma
       call reada(controlcard,'DIST2_CUT',dist2_cut,9999.0d0)
       dist1cut=(index(controlcard,'DIST1CUT').gt.0)
+      if (dist1cut)  write(iout,*) 'DIST1CUT is ON'
       call readi(controlcard,"HOMOL_NSET",homol_nset,1)       
       read2sigma=(index(controlcard,'READ2SIGMA').gt.0)
       start_from_model=(index(controlcard,'START_FROM_MODELS').gt.0)
diff --git a/source/unres/src-HCD-5D/rmsd.F b/source/unres/src-HCD-5D/rmsd.F
index 4b604e7..4ee3c81 100644
--- a/source/unres/src-HCD-5D/rmsd.F
+++ b/source/unres/src-HCD-5D/rmsd.F
@@ -18,6 +18,21 @@
 
       return
       end      
+
+c---------------------------------------------------------------------------
+      subroutine rms_template(k,rms)
+        implicit real*8 (a-h,o-z)
+        include 'DIMENSIONS'
+        include 'COMMON.CHAIN'
+        include 'COMMON.CONTACTS'
+        include 'COMMON.IOUNITS'
+        integer k
+        double precision przes(3),obr(3,3)
+        logical non_conv,lprn
+        rms=rmscalc(c(1,1),chomo(1,1,k),ipermmin)
+      return
+      end      
+
 c---------------------------------------------------------------------------
       subroutine rmsd_csa(drms)
       implicit real*8 (a-h,o-z)