Merge branch 'prerelease-3.2.1' of mmka.chem.univ.gda.pl:unres into prerelease-3.2.1

Conflicts:
	source/unres/src_MD-M/cinfo.f
	source/unres/src_MD-M/refsys.f

diff --combined source/unres/src_MD-M/cinfo.f
index c7b5141,36b5de7..db23899
--- 1/source/unres/src_MD-M/cinfo.f
--- 2/source/unres/src_MD-M/cinfo.f
+++ b/source/unres/src_MD-M/cinfo.f
@@@ -1,17 -1,17 +1,31 @@@
  C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
++<<<<<<< HEAD
 +C 0 40360 9
 +      subroutine cinfo
 +      include 'COMMON.IOUNITS'
 +      write(iout,*)'++++ Compile info ++++'
 +      write(iout,*)'Version 0.40360 build 9'
 +      write(iout,*)'compiled Fri Jan 23 21:00:08 2015'
 +      write(iout,*)'compiled by adam@mmka'
++=======
+ C 0 40360 1
+       subroutine cinfo
+       include 'COMMON.IOUNITS'
+       write(iout,*)'++++ Compile info ++++'
+       write(iout,*)'Version 0.40360 build 1'
+       write(iout,*)'compiled Wed Jan  7 10:41:15 2015'
+       write(iout,*)'compiled by czarek@piasek4'
++>>>>>>> 9a082c1ab203120d8e865971546d473fb146fcdc
        write(iout,*)'OS name:    Linux '
 -      write(iout,*)'OS release: 3.2.0-70-generic '
 +      write(iout,*)'OS release: 3.2.0-72-generic '
        write(iout,*)'OS version:',
 -     & ' #105-Ubuntu SMP Wed Sep 24 19:49:16 UTC 2014 '
 +     & ' #107-Ubuntu SMP Thu Nov 6 14:24:01 UTC 2014 '
        write(iout,*)'flags:'
++<<<<<<< HEAD
 +      write(iout,*)'INSTALL_DIR = /users/software/mpich-1.2.7p1_int...'
++=======
+       write(iout,*)'INSTALL_DIR = /users/software/mpich2-1.4.1p1_in...'
++>>>>>>> 9a082c1ab203120d8e865971546d473fb146fcdc
        write(iout,*)'FC= ifort'
        write(iout,*)'OPT =  -O3 -ip '
        write(iout,*)'FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include '

diff --combined source/unres/src_MD-M/refsys.f
index b57c201,8c58a82..a6aa5e9
--- 1/source/unres/src_MD-M/refsys.f
--- 2/source/unres/src_MD-M/refsys.f
+++ b/source/unres/src_MD-M/refsys.f
@@@ -1,22 -1,22 +1,27 @@@
        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.
 -      implicit real*8 (a-h,o-z)
 -      include 'DIMENSIONS'
 +c form a linear fragment. returns vectors e1, e2, and e3.
        logical fail
        double precision e1(3),e2(3),e3(3)
        double precision u(3),z(3)
        include 'COMMON.IOUNITS'
 -      include 'COMMON.CHAIN'
 -      double precision coinc/1.0D-13/,align /1.0D-13/
 +      include "COMMON.CHAIN"
 +      data coinc /1.0d-13/,align /1.0d-13/
        fail=.false.
 -      s1=0.0
 -      s2=0.0
 +      s1=0.0d0
 +      s2=0.0d0
        do 1 i=1,3
        zi=c(i,i2)-c(i,i3)
        ui=c(i,i4)-c(i,i3)
@@@ -29,22 -29,28 +34,22 @@@
        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
      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=dsqrt(v1*v1+v2*v2+v3*v3)
 +      anorm=sqrt(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=1.0D0/anorm
 +    6 anorm=1.0/anorm
        e3(1)=v1*anorm
        e3(2)=v2*anorm
        e3(3)=v3*anorm
@@@ -54,7 -60,9 +59,7 @@@
        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.',
 -     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.')
 + 1000 format (/1x,' * * * error - atoms',i4,' and',i4,' coincide.')
 + 1010 format (/1x,' * * * error - atoms',2(i4,2h, ),i4,' form a linear')
        return
        end