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the first version of READ2SIGMA - the same domains in all *sco files,
[unres.git]
/
source
/
unres
/
src_MD
/
energy_split-sep.F
diff --git
a/source/unres/src_MD/energy_split-sep.F
b/source/unres/src_MD/energy_split-sep.F
index
97442a3
..
9d0b82f
100644
(file)
--- a/
source/unres/src_MD/energy_split-sep.F
+++ b/
source/unres/src_MD/energy_split-sep.F
@@
-264,7
+264,12
@@
cMS$ATTRIBUTES C :: proc_proc
include 'COMMON.VAR'
include 'COMMON.LOCAL'
include 'COMMON.CONTROL'
include 'COMMON.VAR'
include 'COMMON.LOCAL'
include 'COMMON.CONTROL'
-
+#ifndef DFA
+ edfadis=0.0d0
+ edfator=0.0d0
+ edfanei=0.0d0
+ edfabet=0.0d0
+#endif
c write(iout,'(a,i2)')'Calling etotal_short ipot=',ipot
c call flush(iout)
if (modecalc.eq.12.or.modecalc.eq.14) then
c write(iout,'(a,i2)')'Calling etotal_short ipot=',ipot
c call flush(iout)
if (modecalc.eq.12.or.modecalc.eq.14) then
@@
-396,16
+401,33
@@
C
C Calculate electrostatic (H-bonding) energy of the main chain.
C
107 continue
C Calculate electrostatic (H-bonding) energy of the main chain.
C
107 continue
-
+#ifdef DFA
C BARTEK for dfa test!
C BARTEK for dfa test!
- if (wdfa_dist.gt.0) call edfad(edfadis)
+ if (wdfa_dist.gt.0) then
+ call edfad(edfadis)
+ else
+ edfadis=0.0
+ endif
c print*, 'edfad is finished!', edfadis
c print*, 'edfad is finished!', edfadis
- if (wdfa_tor.gt.0) call edfat(edfator)
+ if (wdfa_tor.gt.0) then
+ call edfat(edfator)
+ else
+ edfator=0.0
+ endif
c print*, 'edfat is finished!', edfator
c print*, 'edfat is finished!', edfator
- if (wdfa_nei.gt.0) call edfan(edfanei)
+ if (wdfa_nei.gt.0) then
+ call edfan(edfanei)
+ else
+ edfanei=0.0
+ endif
c print*, 'edfan is finished!', edfanei
c print*, 'edfan is finished!', edfanei
- if (wdfa_beta.gt.0) call edfab(edfabet)
+ if (wdfa_beta.gt.0) then
+ call edfab(edfabet)
+ else
+ edfabet=0.0
+ endif
c print*, 'edfab is finished!', edfabet
c print*, 'edfab is finished!', edfabet
+#endif
c
c Calculate the short-range part of Evdwpp
c
c
c Calculate the short-range part of Evdwpp
c