From: Adam Sieradzan Date: Fri, 3 Jan 2020 18:16:11 +0000 (+0100) Subject: Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4 into UCGM X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=c6f305ff4a0b1fdc111572dc9692d866b9ffbb15;hp=a25c7f552431c3edd22800ac5a91a028f0f5e996;p=unres4.git Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4 into UCGM Conflicts: source/unres/io_config.F90 --- diff --git a/PARAM/K_fin.parm b/PARAM/K_fin.parm index dc12c5a..ee14efe 100644 --- a/PARAM/K_fin.parm +++ b/PARAM/K_fin.parm @@ -4,7 +4,7 @@ 39 39 1 40 40 2 35.5 35.5 -1 -3.13554E+00 3.04759E+00 7.77317E-01 0.00000E+00 9.79420E-01 0.00000E+00 8.64879E-01 5.67243E+00 2.54286E+00 5.18683E+00 4.95249E+00 0.00000E+00 -5.42119E-01 0.00000E+00 1 0 0 0 0 4.42698E-02 0 0.00000E+00 0 0.00000E+00 0.00000E+00 0.00000E+00 0 1.00000E+00 7.55619E-02 0 0 0 1.99727E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 1.00000E+00 1.00000E+00 9.94337E+00 0.00000E+00 0.0 +3.13554E+00 3.04759E+00 7.77317E-01 0.00000E+00 9.79420E-01 0.00000E+00 8.64879E-01 5.67243E+00 2.54286E+00 5.18683E+00 4.95249E+00 0.00000E+00 -5.42119E-01 0.00000E+00 1 0 0 0 0 4.42698E-02 0 0.00000E+00 0 0.00000E+00 0.00000E+00 0.00000E+00 0 1.00000E+00 7.55619E-02 0 0 0 1.99727E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 1.00000E+00 1.00000E+00 9.94337E+00 3.64909E-02 4.67569E+00 5.86508E-01 0.00000E+00 -9.35835E-01 0.00000E+00 3.95581E+00 5.48123E+00 5.86862E+00 5.01210E+00 4.68730E+00 0.00000E+00 6.72458E-01 0.00000E+00 1 0 0 0 0 0.00000E+00 0 0.00000E+00 0 0.00000E+00 0.00000E+00 0.00000E+00 0 1.00000E+00 1.00000E+00 0 0 0 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 0.00000E+00 0.0 1.01983E+00 3.13608E+00 7.08511E-01 0.00000E+00 9.71858E-01 0.00000E+00 2.13400E+00 5.77384E+00 4.37169E+00 4.83927E+00 4.77380E+00 0.00000E+00 3.65134E-01 0.00000E+00 1 0 0 0 0 0.00000E+00 0 0.00000E+00 0 0.00000E+00 0.00000E+00 0.00000E+00 0 1.00000E+00 1.00000E+00 0 0 0 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 0.00000E+00 0.0 3.57187E-02 4.79341E+00 2.26193E-01 0.00000E+00 -2.25231E-01 0.00000E+00 5.23591E-01 3.50826E-01 1.55088E-01 5.64416E-02 4.05794E+00 0.00000E+00 2.82449E-01 0.00000E+00 1 0 0 0 0 0.00000E+00 0 0.00000E+00 0 0.00000E+00 0.00000E+00 0.00000E+00 0 1.00000E+00 1.00000E+00 0 0 0 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 0.00000E+00 0.0 diff --git a/source/unres/energy.F90 b/source/unres/energy.F90 index 103ec97..1e0ed70 100644 --- a/source/unres/energy.F90 +++ b/source/unres/energy.F90 @@ -27632,7 +27632,7 @@ !c! ecl sparrow = w1 * Qj * om1 hawk = w2 * Qj * Qj * (1.0d0 - sqom2) - print *,"CO?!.", w1,w2,Qj,om1 +! print *,"CO?!.", w1,w2,Qj,om1 ECL = sparrow / Rhead**2.0d0 & - hawk / Rhead**4.0d0 !c!------------------------------------------------------------------- diff --git a/source/unres/geometry.F90 b/source/unres/geometry.F90 index 4478a72..eb84c8d 100644 --- a/source/unres/geometry.F90 +++ b/source/unres/geometry.F90 @@ -1642,7 +1642,7 @@ chiom1=chi1*om1 chiom2=chi2*om2 facsig=om1*chiom1+om2*chiom2-2.0D0*om1om2*chiom12 - print *,"TUT?",om1*chiom1,facsig,om1,om2,om12 +! print *,"TUT?",om1*chiom1,facsig,om1,om2,om12 sigsq=1.0D0-facsig*faceps1_inv sigsq_om1=(chiom1-chiom12*om2)*faceps1_inv sigsq_om2=(chiom2-chiom12*om1)*faceps1_inv diff --git a/source/unres/io_config.F90 b/source/unres/io_config.F90 index 626d03f..131c789 100644 --- a/source/unres/io_config.F90 +++ b/source/unres/io_config.F90 @@ -2679,7 +2679,7 @@ (alphasur(k,i,j),k=1,4),sigmap1(i,j),sigmap2(i,j), & !6 w tej linii chis(i,j),chis(j,i) !2 w tej linii endif -! print *,eps(i,j),sigma(i,j),"SIGMAP",i,j,sigmap1(i,j),sigmap2(j,i) + print *,eps(i,j),sigma(i,j),"SIGMAP",i,j,sigmap1(i,j),sigmap2(j,i), wqdip(1,i,j) END DO END DO do i=1,ntyp @@ -3273,8 +3273,9 @@ enddo ip(5)=0.2 - do i=1,ntyp - do j=1,ntyp_molec(5) + do j=1,ntyp_molec(5) + do i=1,ntyp +! do j=1,ntyp_molec(5) ! write (*,*) "Im in ALAB", i, " ", j read(iion,*) & epscat(i,j),sigmacat(i,j), & @@ -3334,6 +3335,7 @@ do j=1,ntyp_molec(5) epsij=epscat(i,j) rrij=sigmacat(i,j) + rrij=rrij**expon sigeps=dsign(1.0D0,epsij) epsij=dabs(epsij) aa_aq_cat(i,j)=epsij*rrij*rrij