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tinker_urey_bradley(i1,i3,type,eflag); } } - printf("UB N %d\n",ubn); + // DEBUG + printf("UreyBradley n %d eng %g\n",ubn,eub); } /* ---------------------------------------------------------------------- */ @@ -540,7 +543,7 @@ void AngleAmoeba::tinker_bondangle(int i1, int i2, int i3, int type, int eflag) /* ---------------------------------------------------------------------- */ -void AngleAmoeba::tinker_urey_bradley(int i1, int i2, int type, int eflag) +double AngleAmoeba::tinker_urey_bradley(int i1, int i2, int type, int eflag) { double delx,dely,delz; double rsq,r,dr,rk; @@ -582,6 +585,8 @@ void AngleAmoeba::tinker_urey_bradley(int i1, int i2, int type, int eflag) } if (evflag) ev_tally2(i1,i2,nlocal,newton_bond,ebond,fbond,delx,dely,delz); + + return ebond; } /* ---------------------------------------------------------------------- */ diff --git a/src/AMOEBA/angle_amoeba.h b/src/AMOEBA/angle_amoeba.h index 69a782b48b..281f4a9adb 100644 --- a/src/AMOEBA/angle_amoeba.h +++ b/src/AMOEBA/angle_amoeba.h @@ -46,7 +46,7 @@ class AngleAmoeba : public Angle { void tinker_angle(int, int, int, int, int); void tinker_anglep(int, int, int, int, int); void tinker_bondangle(int, int, int, int, int); - void tinker_urey_bradley(int, int, int, int); + double tinker_urey_bradley(int, int, int, int); void allocate(); }; diff --git a/src/read_data.cpp b/src/read_data.cpp index c33c65f676..5b68f9d94e 100644 --- a/src/read_data.cpp +++ b/src/read_data.cpp @@ -658,6 +658,13 @@ void ReadData::command(int narg, char **arg) error->all(FLERR,"Must define angle_style before BondAngle Coeffs"); if (firstpass) anglecoeffs(2); else skip_lines(nangletypes); + } else if (strcmp(keyword,"UreyBradley Coeffs") == 0) { + if (atom->avec->angles_allow == 0) + error->all(FLERR,"Invalid data file section: UreyBradley Coeffs"); + if (force->angle == nullptr) + error->all(FLERR,"Must define angle_style before UreyBradley Coeffs"); + if (firstpass) anglecoeffs(3); + else skip_lines(nangletypes); } else if (strcmp(keyword,"MiddleBondTorsion Coeffs") == 0) { if (atom->avec->dihedrals_allow == 0) @@ -1852,6 +1859,7 @@ void ReadData::anglecoeffs(int which) if (which == 0) parse_coeffs(buf,nullptr,0,1,aoffset); else if (which == 1) parse_coeffs(buf,"bb",0,1,aoffset); else if (which == 2) parse_coeffs(buf,"ba",0,1,aoffset); + else if (which == 3) parse_coeffs(buf,"ub",0,1,aoffset); if (ncoeffarg == 0) error->all(FLERR,"Unexpected empty line in AngleCoeffs section"); force->angle->coeff(ncoeffarg,coeffarg); buf = next + 1; diff --git a/tools/tinker/data.py b/tools/tinker/data.py index 357450536b..40d6582814 100644 --- a/tools/tinker/data.py +++ b/tools/tinker/data.py @@ -250,6 +250,11 @@ class data: def write(self,file): f = open(file,"w") print >>f,self.title + + # write any keywords in standard list hkeywords + # in the order they are in hkeywords + # then write any extra keywords at end of header section + for keyword in hkeywords: if self.headers.has_key(keyword): if keyword == "xlo xhi" or keyword == "ylo yhi" or \ @@ -261,12 +266,30 @@ class data: print >>f,triple[0],triple[1],triple[2],keyword else: print >>f,self.headers[keyword],keyword + + for keyword in self.headers.keys(): + if keyword not in hkeywords: + print >>f,self.headers[keyword],keyword + + # write any sections in standard list skeywords + # in the order they are in skeywords + # then write any extra sections at end of file + for pair in skeywords: keyword = pair[0] if self.sections.has_key(keyword): print >>f,"\n%s\n" % keyword for line in self.sections[keyword]: print >>f,line, + + skeyfirst = [pair[0] for pair in skeywords] + + for keyword in self.sections.keys(): + if keyword not in skeyfirst: + print >>f,"\n%s\n" % keyword + for line in self.sections[keyword]: + print >>f,line, + f.close() # -------------------------------------------------------------------- @@ -348,35 +371,32 @@ class data: return self.headers["atom types"] # -------------------------------------------------------------------- -# data file keywords, both header and main sections +# standard data file keywords, both header and main sections hkeywords = ["atoms","ellipsoids","lines","triangles","bodies", - "bonds","angles","dihedrals","impropers","pitorsions", + "bonds","angles","dihedrals","impropers", "atom types","bond types","angle types","dihedral types", - "improper types","pitorsion types", + "improper types", "xlo xhi","ylo yhi","zlo zhi","xy xz yz"] skeywords = [["Masses","atom types"], ["Atoms","atoms"],["Ellipsoids","ellipsoids"], ["Lines","lines"],["Triangles","triangles"],["Bodies","bodies"], + ["Velocities","atoms"], ["Bonds","bonds"], ["Angles","angles"], ["Dihedrals","dihedrals"], ["Impropers","impropers"], - ["PiTorsions","pitorsions"], - ["Velocities","atoms"], ["Pair Coeffs","atom types"], - ["Bond Coeffs","bond types"],["Angle Coeffs","angle types"], + ["Bond Coeffs","bond types"], + ["Angle Coeffs","angle types"], ["Dihedral Coeffs","dihedral types"], ["Improper Coeffs","improper types"], - ["PiTorsion Coeffs","pitorsion types"], ["BondBond Coeffs","angle types"], ["BondAngle Coeffs","angle types"], - ["UreyBradley Coeffs","angle types"], ["MiddleBondTorsion Coeffs","dihedral types"], ["EndBondTorsion Coeffs","dihedral types"], ["AngleTorsion Coeffs","dihedral types"], ["AngleAngleTorsion Coeffs","dihedral types"], ["BondBond13 Coeffs","dihedral types"], - ["AngleAngle Coeffs","improper types"], - ["Molecules","atoms"]] + ["AngleAngle Coeffs","improper types"]]