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Adam's lipid and dfa corrections
[unres.git]
/
source
/
unres
/
src-HCD-5D
/
unres.F
diff --git
a/source/unres/src-HCD-5D/unres.F
b/source/unres/src-HCD-5D/unres.F
index
be40e75
..
978fa59
100644
(file)
--- a/
source/unres/src-HCD-5D/unres.F
+++ b/
source/unres/src-HCD-5D/unres.F
@@
-59,7
+59,8
@@
c call memmon_print_usage()
C Read force field parameters and job setup data
call readrtns
C
C Read force field parameters and job setup data
call readrtns
C
-c write (iout,*) "After readrtns"
+ write (iout,*) "After readrtns"
+ call flush(iout)
call cartprint
call intout
if (me.eq.king .or. .not. out1file) then
call cartprint
call intout
if (me.eq.king .or. .not. out1file) then
@@
-86,9
+87,14
@@
C Fine-grain slaves just do energy and gradient components.
call ergastulum ! slave workhouse in Latin
else
#endif
call ergastulum ! slave workhouse in Latin
else
#endif
+ if (indpdb.eq.0 .and. .not.read_cart) call chainbuild
+ if (indpdb.ne.0 .or. read_cart) then
+ dc(1,0)=c(1,1)
+ dc(2,0)=c(2,1)
+ dc(3,0)=c(3,1)
+ endif
if (modecalc.eq.0) then
write (iout,*) "Calling exec_eeval_or_minim"
if (modecalc.eq.0) then
write (iout,*) "Calling exec_eeval_or_minim"
- call cartprint
call exec_eeval_or_minim
else if (modecalc.eq.1) then
call exec_regularize
call exec_eeval_or_minim
else if (modecalc.eq.1) then
call exec_regularize
@@
-223,8
+229,8
@@
c include 'COMMON.CONTACTS'
common /lbfgstat/ status,niter,nfun
#endif
integer ilen
common /lbfgstat/ status,niter,nfun
#endif
integer ilen
- if (indpdb.eq.0) call chainbuild
- if (indpdb.ne.0) then
+ if (indpdb.eq.0 .and. .not.read_cart) call chainbuild
+ if (indpdb.ne.0 .or. read_cart) then
dc(1,0)=c(1,1)
dc(2,0)=c(2,1)
dc(3,0)=c(3,1)
dc(1,0)=c(1,1)
dc(2,0)=c(2,1)
dc(3,0)=c(3,1)
@@
-331,16
+337,7
@@
c print *,'Calling MINIMIZE.'
call etotal(energy(0))
etot = energy(0)
call enerprint(energy(0))
call etotal(energy(0))
etot = energy(0)
call enerprint(energy(0))
-
call intout
call intout
- if (out_int) call briefout(0,etot)
- if (out_cart) then
- cartname=prefix(:ilen(prefix))//'.x'
- potE=etot
- call cartoutx(0.0d0)
- endif
- if (outpdb) call pdbout(etot,titel(:50),ipdb)
- if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
#ifdef LBFGS
write (iout,'(a,a9)') 'LBFGS return code:',status
write (iout,'(a,i20)') '# of energy evaluations:',nfun+1
#ifdef LBFGS
write (iout,'(a,a9)') 'LBFGS return code:',status
write (iout,'(a,i20)') '# of energy evaluations:',nfun+1
@@
-350,10
+347,13
@@
c print *,'Calling MINIMIZE.'
write (iout,'(a,i20)') '# of energy evaluations:',nfun+1
write (iout,'(a,f16.3)')'# of energy evaluations/sec:',evals
#endif
write (iout,'(a,i20)') '# of energy evaluations:',nfun+1
write (iout,'(a,f16.3)')'# of energy evaluations/sec:',evals
#endif
- else
- print *,'refstr=',refstr
- if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
- call briefout(0,etot)
+ endif
+ if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
+ if (out_int) call briefout(0,etot)
+ if (out_cart) then
+ cartname=prefix(:ilen(prefix))//'.x'
+ potE=etot
+ call cartoutx(0.0d0)
endif
if (outpdb) call pdbout(etot,titel(:50),ipdb)
if (outmol2) call mol2out(etot,titel(:32))
endif
if (outpdb) call pdbout(etot,titel(:50),ipdb)
if (outmol2) call mol2out(etot,titel(:32))