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Adam's corrections
[unres.git]
/
source
/
wham
/
src-HCD
/
energy_p_new.F
diff --git
a/source/wham/src-HCD/energy_p_new.F
b/source/wham/src-HCD/energy_p_new.F
index
835045b
..
bd69774
100644
(file)
--- a/
source/wham/src-HCD/energy_p_new.F
+++ b/
source/wham/src-HCD/energy_p_new.F
@@
-20,6
+20,7
@@
cMS$ATTRIBUTES C :: proc_proc
include 'COMMON.SHIELD'
include 'COMMON.CONTROL'
include 'COMMON.TORCNSTR'
include 'COMMON.SHIELD'
include 'COMMON.CONTROL'
include 'COMMON.TORCNSTR'
+ include 'COMMON.SAXS'
double precision fact(6)
c write(iout, '(a,i2)')'Calling etotal ipot=',ipot
c call flush(iout)
double precision fact(6)
c write(iout, '(a,i2)')'Calling etotal ipot=',ipot
c call flush(iout)
@@
-179,12
+180,16
@@
c write(iout,*) "TEST_ENE1 constr_homology=",constr_homology
c write(iout,*) "TEST_ENE1 ehomology_constr=",ehomology_constr
#ifdef DFA
C BARTEK for dfa test!
c write(iout,*) "TEST_ENE1 ehomology_constr=",ehomology_constr
#ifdef DFA
C BARTEK for dfa test!
+ edfadis=0.0d0
if (wdfa_dist.gt.0) call edfad(edfadis)
c write(iout,*)'edfad is finished!', wdfa_dist,edfadis
if (wdfa_dist.gt.0) call edfad(edfadis)
c write(iout,*)'edfad is finished!', wdfa_dist,edfadis
+ edfator=0.0d0
if (wdfa_tor.gt.0) call edfat(edfator)
c write(iout,*)'edfat is finished!', wdfa_tor,edfator
if (wdfa_tor.gt.0) call edfat(edfator)
c write(iout,*)'edfat is finished!', wdfa_tor,edfator
+ edfanei=0.0d0
if (wdfa_nei.gt.0) call edfan(edfanei)
c write(iout,*)'edfan is finished!', wdfa_nei,edfanei
if (wdfa_nei.gt.0) call edfan(edfanei)
c write(iout,*)'edfan is finished!', wdfa_nei,edfanei
+ edfabet=0.0d0
if (wdfa_beta.gt.0) call edfab(edfabet)
c write(iout,*)'edfab is finished!', wdfa_beta,edfabet
#endif
if (wdfa_beta.gt.0) call edfab(edfabet)
c write(iout,*)'edfab is finished!', wdfa_beta,edfabet
#endif