From: Adam Liwo Date: Fri, 23 Jan 2015 20:30:52 +0000 (+0100) Subject: Merge branch 'prerelease-3.2.1' of mmka.chem.univ.gda.pl:unres into prerelease-3.2.1 X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;ds=inline;h=c16c0dde5e41c15776ead4accc08b9cdbe742607;hp=-c;p=unres.git 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 --- c16c0dde5e41c15776ead4accc08b9cdbe742607 diff --combined source/unres/src_MD-M/cinfo.f index c7b5141,36b5de7..db23899 --- a/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 --- a/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