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implement different -DLAMMPS_BIGBIG workaround without breaking format

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Axel Kohlmeyer 2019-04-05 05:53:19 -04:00
parent e359e80118
commit f4159ff592
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GPG Key ID: D9B44E93BF0C375A
1 changed files with 25 additions and 9 deletions
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34
src/USER-REAXC/reaxc_traj.h
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@ -42,7 +42,11 @@
#define SCI_LINE "%-37s%-24g\n"
#define REAL3_LINE "%-32s%9.3f,%9.3f,%9.3f\n"
#define INIT_DESC TAGINT_FORMAT "%3d%9s%10.3f\n" //AtomID - AtomType, AtomName, AtomMass
#if defined(LAMMPS_BIGBIG)
#define INIT_DESC "%9ld%3d%9s%10.3f\n" //AtomID - AtomType, AtomName, AtomMass
#else
#define INIT_DESC "%9d%3d%9s%10.3f\n" //AtomID - AtomType, AtomName, AtomMass
#endif
#define INIT_DESC_LEN 32
#define SIZE_INFO_LINE2 "%-10d%-10d\n"
@ -51,21 +55,33 @@
#define SIZE_INFO_LINE3 "%-10d%-10d%-10d\n"
#define SIZE_INFO_LEN3 31
#define ATOM_BASIC TAGINT_FORMAT " %10.3f%10.3f%10.3f%10.3f\n" //AtomID AtomType (X Y Z) Charge
#if defined(LAMMPS_BIGBIG)
#define ATOM_BASIC "%9ld%10.3f%10.3f%10.3f%10.3f\n" //AtomID AtomType (X Y Z) Charge
#define ATOM_wV "%9ld%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_wF "%9ld%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_FULL "%9ld%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
#else
#define ATOM_BASIC "%9d%10.3f%10.3f%10.3f%10.3f\n" //AtomID AtomType (X Y Z) Charge
#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_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_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
#endif
#define ATOM_BASIC_LEN 50
#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 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 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 TAGINT_FORMAT " " TAGINT_FORMAT " %10.3f%10.3f\n" // Atom1 Atom2 Dist Total_BO
#if defined(LAMMPS_BIGBIG)
#define BOND_BASIC "%9ld%9ld%10.3f%10.3f\n" // Atom1 Atom2 Dist Total_BO
#define BOND_FULL "%9ld%9ld%10.3f%10.3f%10.3f%10.3f%10.3f\n" // Atom1 Atom2 Dist Total_BO BOs BOpi BOpi2
#define ANGLE_BASIC "%9ld%9ld%9ld%10.3f\n" // Atom1 Atom2 Atom3 Theta
#else
#define BOND_BASIC "%9d%9d%10.3f%10.3f\n" // Atom1 Atom2 Dist Total_BO
#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 ANGLE_BASIC "%9d%9d%9d%10.3f\n" // Atom1 Atom2 Atom3 Theta
#endif
#define BOND_BASIC_LEN 39
#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 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 };