Unverified Commit 78bab6ee authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

make format macros in USER-REAXC compatible with -DLAMMPS_BIGBIG

parent c52a330a
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+8 −8
Original line number Diff line number Diff line
@@ -42,7 +42,7 @@
#define SCI_LINE  "%-37s%-24g\n"
#define REAL3_LINE "%-32s%9.3f,%9.3f,%9.3f\n"

#define INIT_DESC "%9d%3d%9s%10.3f\n" //AtomID - AtomType, AtomName, AtomMass
#define INIT_DESC TAGINT_FORMAT "%3d%9s%10.3f\n" //AtomID - AtomType, AtomName, AtomMass
#define INIT_DESC_LEN 32

#define SIZE_INFO_LINE2 "%-10d%-10d\n"
@@ -51,21 +51,21 @@
#define SIZE_INFO_LINE3 "%-10d%-10d%-10d\n"
#define SIZE_INFO_LEN3 31

#define ATOM_BASIC "%9d%10.3f%10.3f%10.3f%10.3f\n" //AtomID AtomType (X Y Z) Charge
#define ATOM_BASIC TAGINT_FORMAT " %10.3f%10.3f%10.3f%10.3f\n" //AtomID AtomType (X Y Z) Charge
#define ATOM_BASIC_LEN 50
#define ATOM_wV    "%9d%10.3f%10.3f%10.3f%10.3f%10.3f%10.3f%10.3f\n" //AtomID (X Y Z) (Vx Vy Vz) Charge
#define ATOM_wV    TAGINT_FORMAT " %10.3f%10.3f%10.3f%10.3f%10.3f%10.3f%10.3f\n" //AtomID (X Y Z) (Vx Vy Vz) Charge
#define ATOM_wV_LEN 80
#define ATOM_wF    "%9d%10.3f%10.3f%10.3f%10.3f%10.3f%10.3f%10.3f\n" //AtomID (X Y Z) (Fx Fy Fz) Charge
#define ATOM_wF    TAGINT_FORMAT " %10.3f%10.3f%10.3f%10.3f%10.3f%10.3f%10.3f\n" //AtomID (X Y Z) (Fx Fy Fz) Charge
#define ATOM_wF_LEN 80
#define ATOM_FULL  "%9d%10.3f%10.3f%10.3f%10.3f%10.3f%10.3f%10.3f%10.3f%10.3f%10.3f\n" //AtomID (X Y Z) (Vx Vy Vz) (Fx Fy Fz) Charge
#define ATOM_FULL  TAGINT_FORMAT " %10.3f%10.3f%10.3f%10.3f%10.3f%10.3f%10.3f%10.3f%10.3f%10.3f\n" //AtomID (X Y Z) (Vx Vy Vz) (Fx Fy Fz) Charge
#define ATOM_FULL_LEN 110

#define BOND_BASIC "%9d%9d%10.3f%10.3f\n" // Atom1 Atom2 Dist Total_BO
#define BOND_BASIC TAGINT_FORMAT " " TAGINT_FORMAT " %10.3f%10.3f\n" // Atom1 Atom2 Dist Total_BO
#define BOND_BASIC_LEN 39
#define BOND_FULL  "%9d%9d%10.3f%10.3f%10.3f%10.3f%10.3f\n" // Atom1 Atom2 Dist Total_BO BOs BOpi BOpi2
#define BOND_FULL  TAGINT_FORMAT " " TAGINT_FORMAT " %10.3f%10.3f%10.3f%10.3f%10.3f\n" // Atom1 Atom2 Dist Total_BO BOs BOpi BOpi2
#define BOND_FULL_LEN 69

#define ANGLE_BASIC "%9d%9d%9d%10.3f\n" // Atom1 Atom2 Atom3 Theta
#define ANGLE_BASIC TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT " %10.3f\n" // Atom1 Atom2 Atom3 Theta
#define ANGLE_BASIC_LEN 38

enum ATOM_LINE_OPTS  { OPT_NOATOM = 0, OPT_ATOM_BASIC = 4, OPT_ATOM_wF = 5, OPT_ATOM_wV = 6, OPT_ATOM_FULL = 7, NR_OPT_ATOM = 8 };