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wham gfortran single chain corrections
[unres.git]
/
source
/
wham
/
src
/
energy_p_new.F
diff --git
a/source/wham/src/energy_p_new.F
b/source/wham/src/energy_p_new.F
index
4cd3819
..
0e50c7f
100644
(file)
--- a/
source/wham/src/energy_p_new.F
+++ b/
source/wham/src/energy_p_new.F
@@
-116,13
+116,29
@@
c write(iout,*) "TEST_ENE1 constr_homology=",constr_homology
c write(iout,*) "TEST_ENE1 ehomology_constr=",ehomology_constr
C BARTEK for dfa test!
c write(iout,*) "TEST_ENE1 ehomology_constr=",ehomology_constr
C BARTEK for dfa test!
- if (wdfa_dist.gt.0) call edfad(edfadis)
+ if (wdfa_dist.gt.0) then
+ call edfad(edfadis)
+ else
+ edfadis=0.0d0
+ endif
c write(iout,*)'edfad is finished!', wdfa_dist,edfadis
c write(iout,*)'edfad is finished!', wdfa_dist,edfadis
- if (wdfa_tor.gt.0) call edfat(edfator)
+ if (wdfa_tor.gt.0) then
+ call edfat(edfator)
+ else
+ edfator=0.0d0
+ endif
c write(iout,*)'edfat is finished!', wdfa_tor,edfator
c write(iout,*)'edfat is finished!', wdfa_tor,edfator
- if (wdfa_nei.gt.0) call edfan(edfanei)
+ if (wdfa_nei.gt.0) then
+ call edfan(edfanei)
+ else
+ edfanei=0.0d0
+ endif
c write(iout,*)'edfan is finished!', wdfa_nei,edfanei
c write(iout,*)'edfan is finished!', wdfa_nei,edfanei
- if (wdfa_beta.gt.0) call edfab(edfabet)
+ if (wdfa_beta.gt.0) then
+ call edfab(edfabet)
+ else
+ edfabet=0.0d0
+ endif
c write(iout,*)'edfab is finished!', wdfa_beta,edfabet
c write (iout,*) "ft(6)",fact(6)," evdw",evdw," evdw_t",evdw_t
c write(iout,*)'edfab is finished!', wdfa_beta,edfabet
c write (iout,*) "ft(6)",fact(6)," evdw",evdw," evdw_t",evdw_t