update

[unres.git] / source / wham / src-M-SAXS-homology / enecalc1.F

diff --git a/source/wham/src-M-SAXS-homology/enecalc1.F b/source/wham/src-M-SAXS-homology/enecalc1.F
index 6bd06e2..69564ad 100644 (file)
--- a/source/wham/src-M-SAXS-homology/enecalc1.F
+++ b/source/wham/src-M-SAXS-homology/enecalc1.F
@@ -32,7 +32,7 @@
       integer errmsg_count,maxerrmsg_count /100/ 
       double precision rmsnat,gyrate
       external rmsnat,gyrate
-      double precision tole /1.0d-1/
+c      double precision tole /1.0d-1/
       integer i,itj,ii,iii,j,k,l,licz,ipermin
       integer ir,ib,ipar,iparm
       integer iscor,islice,scount_buff(0:99)
@@ -163,8 +163,8 @@ C        write (iout,*) "tuz przed energia"
 C        write (iout,*) "tuz za energia"
 #ifdef DEBUG
         write (iout,*) "Conformation",i
-          write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres),
-     &                            ((c(l,k+nres),l=1,3),k=nnt,nct)
+c          write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres),
+c     &                            ((c(l,k+nres),l=1,3),k=nnt,nct)
         call enerprint(energia(0),fT)
 c        write (iout,'(2i5,21f8.2)') i,iparm,(energia(k),k=1,21)
 c        write (iout,*) "ftors(1)",ftors(1)
@@ -200,19 +200,20 @@ c        call pdbout(ii+1,beta_h(ib,ipar),efree,energia(0),0.0d0,rmsdev)
      &      1.0d0/(beta_h(ib,ipar)*1.987D-3),eini,energia(0)
 #endif
           if (ipar.eq.iparm .and. einicheck.gt.0 .and. 
+!     &      dabs(eini-energia(0)-energia(27)).gt.tole) then
      &      dabs(eini-energia(0)).gt.tole) then
             if (errmsg_count.le.maxerrmsg_count) then
               write (iout,'(2a,2e15.5,a,2i8,a,f8.1)') 
      &         "Warning: energy differs remarkably from ",
-     &         " the value read in: ",energia(0),eini," point",
+!     &      " the value read in: ",energia(0)+energia(27),eini," point",
+     &      " the value read in: ",energia(0),eini," point",
      &         iii+1,indstart(me1)+iii," T",
      &         1.0d0/(1.987D-3*beta_h(ib,ipar))
           write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres),
      &                            ((c(l,k+nres),l=1,3),k=nnt,nct)
 c              call intout
               call pdbout(indstart(me1)+iii,
-     & 1.0d0/(1.987D-3*beta_h(ib,ipar)),
-     &energia(0),eini,0.0d0,0.0d0)
+     & 1.0d0/(1.987D-3*beta_h(ib,ipar)),energia(0),eini,0.0d0,0.0d0)
               call enerprint(energia(0),fT)
               errmsg_count=errmsg_count+1
               if (errmsg_count.gt.maxerrmsg_count) 
@@ -260,7 +261,6 @@ c          call enerprint(energia(0),fT)
         iii=iii+1
         if (q(1,iii).le.0.0d0 .and. indpdb.gt.0)
      &    q(1,iii)=qwolynes(0,0,ipermin)
-        write (iout,*) "q",(q(k,iii),k=1,nQ)," rms",q(nQ+1,iii)
         write (ientout,rec=iii) 
      &   ((csingle(l,k),l=1,3),k=1,nres),
      &   ((csingle(l,k+nres),l=1,3),k=nnt,nct),