ctest src_MD-M ref ene and missing files

[unres.git] / source / unres / src_MD-M / refsys.f

diff --git a/source/unres/src_MD-M/refsys.f b/source/unres/src_MD-M/refsys.f
index a6aa5e9..21fcc1f 100644 (file)
--- a/source/unres/src_MD-M/refsys.f
+++ b/source/unres/src_MD-M/refsys.f
@@ -1,30 +1,30 @@
       subroutine refsys(i2,i3,i4,e1,e2,e3,fail)
-<<<<<<< HEAD
-      implicit real*8 (a-h,o-z)
-      include 'DIMENSIONS'
-c this subroutine calculates unity vectors of a local reference system
-c defined by atoms (i2), (i3), and (i4). the x axis is the axis from
-=======
 c This subroutine calculates unit vectors of a local reference system
 c defined by atoms (i2), (i3), and (i4). The x axis is the axis from
->>>>>>> 9a082c1ab203120d8e865971546d473fb146fcdc
 c atom (i3) to atom (i2), and the xy plane is the plane defined by atoms
 c (i2), (i3), and (i4). z axis is directed according to the sign of the
-c vector product (i3)-(i2) and (i3)-(i4). sets fail to .true. if atoms
+c vector product (i3)-(i2) and (i3)-(i4). Sets fail to .true. if atoms
 c (i2) and (i3) or (i3) and (i4) coincide or atoms (i2), (i3), and (i4)
-c form a linear fragment. returns vectors e1, e2, and e3.
+c form a linear fragment. Returns vectors e1, e2, and e3.
+      implicit real*8 (a-h,o-z)
+      include 'DIMENSIONS'
       logical fail
       double precision e1(3),e2(3),e3(3)
       double precision u(3),z(3)
       include 'COMMON.IOUNITS'
-      include "COMMON.CHAIN"
-      data coinc /1.0d-13/,align /1.0d-13/
+      include 'COMMON.CHAIN'
+      double precision coinc/1.0D-13/,align /1.0D-13/
+c      print *,'just initialize'
       fail=.false.
-      s1=0.0d0
-      s2=0.0d0
+c      print *,fail
+      s1=0.0
+      s2=0.0
+      print *,s1,s2
       do 1 i=1,3
+      print *, i2,i3,i4
       zi=c(i,i2)-c(i,i3)
       ui=c(i,i4)-c(i,i3)
+      print *,zi,ui
       s1=s1+zi*zi
       s2=s2+ui*ui
       z(i)=zi
@@ -34,22 +34,29 @@ c form a linear fragment. returns vectors e1, e2, and e3.
       if (s1.gt.coinc) goto 2
       write (iout,1000) i2,i3,i1
       fail=.true.
+c     do 3 i=1,3
+c   3 c(i,i1)=0.0D0
       return
     2 if (s2.gt.coinc) goto 4
       write(iout,1000) i3,i4,i1
       fail=.true.
+      do 5 i=1,3
+    5 c(i,i1)=0.0D0
       return
+      print *,'two if pass'
     4 s1=1.0/s1
       s2=1.0/s2
       v1=z(2)*u(3)-z(3)*u(2)
       v2=z(3)*u(1)-z(1)*u(3)
       v3=z(1)*u(2)-z(2)*u(1)
-      anorm=sqrt(v1*v1+v2*v2+v3*v3)
+      anorm=dsqrt(v1*v1+v2*v2+v3*v3)
       if (anorm.gt.align) goto 6
       write (iout,1010) i2,i3,i4,i1
       fail=.true.
+c     do 7 i=1,3
+c   7 c(i,i1)=0.0D0
       return
-    6 anorm=1.0/anorm
+    6 anorm=1.0D0/anorm
       e3(1)=v1*anorm
       e3(2)=v2*anorm
       e3(3)=v3*anorm
@@ -59,7 +66,10 @@ c form a linear fragment. returns vectors e1, e2, and e3.
       e2(1)=e1(3)*e3(2)-e1(2)*e3(3)
       e2(2)=e1(1)*e3(3)-e1(3)*e3(1)
       e2(3)=e1(2)*e3(1)-e1(1)*e3(2)
- 1000 format (/1x,' * * * error - atoms',i4,' and',i4,' coincide.')
- 1010 format (/1x,' * * * error - atoms',2(i4,2h, ),i4,' form a linear')
+      print *,'just before leave'
+ 1000 format (/1x,' * * * Error - atoms',i4,' and',i4,' coincide.',
+     1 'coordinates of atom',i4,' are set to zero.')
+ 1010 format (/1x,' * * * Error - atoms',2(i4,2h, ),i4,' form a linear',
+     1 ' fragment. coordinates of atom',i4,' are set to zero.')
       return
       end