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/* NOTICE: this source code file has been modified for use with FreeMOL */ |
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#ifndef True |
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#define True 1 |
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#define False 0 |
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#endif |
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|
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#include "pcmsiz.h" |
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|
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/* These flags allow us to choose whether to do the extra calculations */ |
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#define DO_VIBRATION 2 |
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#define DO_DIPOLE 4 |
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#define DO_XLOGP 8 |
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#define DO_ADDH 16 |
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|
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/* Global to indicate verbose output or not */ |
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EXTERN int VERBOSE; |
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|
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EXTERN int LPTYPE; |
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|
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#define radian 57.29577951308 |
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|
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#define MMX 1 |
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#define MM2 2 |
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#define MM3 3 |
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#define MM4 4 |
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#define AMBER 5 |
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#define CHARMM 6 |
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#define MMFF94 7 |
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#define OPLS 8 |
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#define OPLSAA 9 |
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#define UNKNOWN 10 |
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|
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// File Information |
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#define FTYPE_PCM 109 |
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#define FTYPE_SDF 123 |
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|
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// flags definitions |
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#define PI_MASK 0 |
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#define HBOND_MASK 1 |
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#define AROMATIC_MASK 2 |
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// metal flags |
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#define METCOORD_MASK 3 |
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#define SATMET_MASK 4 |
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#define GT18e_MASK 5 |
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#define LOWSPIN_MASK 6 |
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#define SQPLAN_MASK 7 |
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|
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// type rules |
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#define NO_RETYPE 8 |
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// invisible |
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#define VIS_MASK 9 |
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// minimize |
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#define MIN_MASK 10 |
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// cpk surface |
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#define CPK_SURF 11 |
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// dotsurf |
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#define DOT_SURF 12 |
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// Nterm, CNterm, Oterm, COterm, DUMMY |
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#define NTERM 13 |
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#define CNTERM 14 |
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#define OTERM 15 |
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#define COTERM 16 |
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#define DUMMY 17 |
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#define P5 18 |
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#define P3 19 |
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// Ring Size |
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#define RING3 20 |
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#define RING4 21 |
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#define RING5 22 |
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#define RING6 23 |
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|
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/* PCMODEL specific definitions */ |
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#ifndef ATOMTYPE |
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typedef struct { |
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double x,y,z; |
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int type; |
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int tclass; |
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int mmx_type; |
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int mm3_type; |
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int amber_type; |
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int mmff_type; |
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int opls_type; |
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int atomnum; |
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double atomwt; |
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float energy; |
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int use; |
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int iat[MAXIAT]; |
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int bo[MAXIAT]; |
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char name[3]; |
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double charge; |
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float formal_charge; |
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float sigma_charge; |
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float radius; |
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long int flags; |
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} ATOMTYPE; |
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#endif |
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|
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EXTERN struct { |
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int numbonds; |
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int ia1[MAXATOM], ia2[MAXATOM], bondorder[MAXATOM]; |
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} bonds; |
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|
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|
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EXTERN ATOMTYPE atom[MAXATOM]; |
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EXTERN int last_atom; |
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EXTERN int natom; |
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EXTERN char Struct_Title[100]; |
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EXTERN FILE *pcmoutfile; |
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EXTERN FILE *pcmlogfile; |
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EXTERN char pcwindir[80]; |
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EXTERN int hbond_flag; |
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EXTERN int default_intype, default_outtype; |
