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Fixed the addition of dummy chain ends to structures read from UNRES PDB files
[unres.git]
/
source
/
unres
/
src_MD-M
/
arcos.f
diff --git
a/source/unres/src_MD-M/arcos.f
b/source/unres/src_MD-M/arcos.f
index
69810ea
..
f054118
100644
(file)
--- a/
source/unres/src_MD-M/arcos.f
+++ b/
source/unres/src_MD-M/arcos.f
@@
-2,7
+2,7
@@
implicit real*8 (a-h,o-z)
include 'COMMON.GEO'
IF (DABS(X).LT.1.0D0) GOTO 1
implicit real*8 (a-h,o-z)
include 'COMMON.GEO'
IF (DABS(X).LT.1.0D0) GOTO 1
- ARCOS=0.5D0*(PI+DSIGN(1.0D0,X)*PI)
+ ARCOS=PIPOL*(1.0d0-DSIGN(1.0D0,X))
RETURN
1 ARCOS=DACOS(X)
RETURN
RETURN
1 ARCOS=DACOS(X)
RETURN