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energy_dec for esccor and some other debug printout
[unres.git]
/
source
/
unres
/
src_MD-M
/
intcor.f
diff --git
a/source/unres/src_MD-M/intcor.f
b/source/unres/src_MD-M/intcor.f
index
a3cd5d0
..
04edbfd
100644
(file)
--- a/
source/unres/src_MD-M/intcor.f
+++ b/
source/unres/src_MD-M/intcor.f
@@
-32,6
+32,7
@@
c
include 'DIMENSIONS'
include 'COMMON.GEO'
include 'COMMON.CHAIN'
include 'DIMENSIONS'
include 'COMMON.GEO'
include 'COMMON.CHAIN'
+ include 'COMMON.IOUNITS'
x12=c(1,i1)-c(1,i2)
x23=c(1,i3)-c(1,i2)
x34=c(1,i4)-c(1,i3)
x12=c(1,i1)-c(1,i2)
x23=c(1,i3)-c(1,i2)
x34=c(1,i4)-c(1,i3)
@@
-57,8
+58,6
@@
cd print '(2i3,3f10.5)',i3,i4,x34,y34,z34
if (dabs(scalar).gt.1.0D0)
&scalar=0.99999999999999D0*scalar/dabs(scalar)
angle=dacos(scalar)
if (dabs(scalar).gt.1.0D0)
&scalar=0.99999999999999D0*scalar/dabs(scalar)
angle=dacos(scalar)
-cd print '(2i4,10f7.3)',i2,i3,vx,vy,vz,wx,wy,wz,vnorm,wnorm,
-cd &scalar,angle
else
angle=pi
endif
else
angle=pi
endif
@@
-69,6
+68,10
@@
c if (angle.le.0.0D0) angle=pi+angle
scalar=tx*x23+ty*y23+tz*z23
if (scalar.lt.0.0D0) angle=-angle
beta=angle
scalar=tx*x23+ty*y23+tz*z23
if (scalar.lt.0.0D0) angle=-angle
beta=angle
+cd if ((vnorm.lt.0.01.or.wnorm.lt.0.01).and.angle.ne.pi
+cd & .and.i3.ne.maxres*2)
+cd & write(iout,'(a12,4i4,6f7.3,4f10.5)') 'beta warning',i1,i2,i3,i4,
+cd & vx,vy,vz,wx,wy,wz,vnorm,wnorm,scalar,angle*RAD2DEG
return
end
C
return
end
C