X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fxdrfpdb%2Fsrc%2Fxdrf2pdb-m.F;fp=source%2Fxdrfpdb%2Fsrc%2Fxdrf2pdb-m.F;h=a12edb8b3753927f8c5e1ff262c273c11e092792;hb=b5e220d48b62207646ee6ffa4541157d2d294674;hp=ce896800bbbecaf95b6baae0c7f676ba67664607;hpb=fd1901c40611f2f95c5c488b9ebc6a291b927d25;p=unres.git diff --git a/source/xdrfpdb/src/xdrf2pdb-m.F b/source/xdrfpdb/src/xdrf2pdb-m.F index ce89680..a12edb8 100644 --- a/source/xdrfpdb/src/xdrf2pdb-m.F +++ b/source/xdrfpdb/src/xdrf2pdb-m.F @@ -106,9 +106,11 @@ c do while (.not.(iblnk(sequenc(i+1)(1:1)) == 0)) call xdrffloat(ixdrf, potE, iret) call xdrffloat(ixdrf, uconst, iret) call xdrffloat(ixdrf, t_bath, iret) + print *,"potE",potE," uconst",uconst," t_bath",t_bath #ifdef NEWUNRES call xdrffloat(ixdrf, uconst_back, iret) #endif + print *,"uconst_back",uconst_back call xdrfint(ixdrf, nss, iret) do j=1,nss call xdrfint(ixdrf, ihpb(j), iret) @@ -121,6 +123,7 @@ c do while (.not.(iblnk(sequenc(i+1)(1:1)) == 0)) prec=10000.0 isize=0 + print *," call xdrf3coord" call xdrf3dfcoord(ixdrf, coord, isize, prec, iret)