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38 #ifndef GMX_GMXPREPROCESS_HACKBLOCK_H
39 #define GMX_GMXPREPROCESS_HACKBLOCK_H
43 #include "gromacs/topology/ifunc.h"
47 /* Used for reading .rtp/.tdb */
48 /* ebtsBONDS must be the first, new types can be added to the end */
49 /* these *MUST* correspond to the arrays in hackblock.c */
51 ebtsBONDS, ebtsANGLES, ebtsPDIHS, ebtsIDIHS, ebtsEXCLS, ebtsCMAP, ebtsNR
53 extern const char *btsNames[ebtsNR];
54 extern const int btsNiatoms[ebtsNR];
56 /* if changing any of these structs, make sure that all of the
57 free/clear/copy/merge_t_* functions stay updated */
62 char *a[MAXATOMLIST]; /* atom names */
63 char *s; /* optional define string which gets copied from
64 .rtp/.tdb to .top and will be parsed by cpp
66 bool match; /* boolean to mark that the entry has been found */
67 char* &ai() { return a[0]; }
68 char* &aj() { return a[1]; }
69 char* &ak() { return a[2]; }
70 char* &al() { return a[3]; }
71 char* &am() { return a[4]; }
76 int type; /* The type of bonded interaction */
77 int nb; /* number of bondeds */
78 t_rbonded *b; /* bondeds */
85 /* The base file name this rtp entry was read from */
92 /* Bonded interaction setup */
93 bool bKeepAllGeneratedDihedrals;
95 bool bGenerateHH14Interactions;
96 bool bRemoveDihedralIfWithImproper;
97 /* list of bonded interactions to add */
98 t_rbondeds rb[ebtsNR];
101 /* Block to hack residues */
104 int nr; /* Number of atoms to hack */
105 char *oname; /* Old name */
106 char *nname; /* New name */
107 /* the type of hack depends on the setting of oname and nname:
108 * if oname==NULL we're adding, must have tp>0 also!
109 * if oname!=NULL && nname==NULL we're deleting
110 * if oname!=NULL && nname!=NULL we're replacing
112 t_atom *atom; /* New atom data */
113 int cgnr; /* chargegroup number. if not read will be NOTSET */
114 int tp; /* Type of attachment (1..11) */
115 int nctl; /* How many control atoms there are */
116 char *a[4]; /* Control atoms i,j,k,l */
117 bool bAlreadyPresent;
119 rvec newx; /* calculated new position */
120 int newi; /* new atom index number (after additions) */
121 char* &ai() { return a[0]; }
122 char* &aj() { return a[1]; }
123 char* &ak() { return a[2]; }
124 char* &al() { return a[3]; }
129 char *name; /* Name of hack block (residue or terminus) */
130 char *filebase; /* The base file name this entry was read from */
131 int nhack; /* Number of atoms to hack */
132 int maxhack; /* used for efficient srenew-ing */
133 t_hack *hack; /* Hack list */
134 /* list of bonded interactions to add */
135 t_rbondeds rb[ebtsNR];
138 void free_t_restp(int nrtp, t_restp **rtp);
139 void free_t_hack(int nh, t_hack **h);
140 void free_t_hackblock(int nhb, t_hackblock **hb);
141 /* free the whole datastructure */
143 void clear_t_hackblock(t_hackblock *hb);
144 void clear_t_hack(t_hack *hack);
147 bool merge_t_bondeds(t_rbondeds s[], t_rbondeds d[],
148 bool bMin, bool bPlus);
149 /* add s[].b[] to d[].b[]
150 * If bMin==TRUE, don't copy bondeds with atoms starting with '-'
151 * If bPlus==TRUE, don't copy bondeds with atoms starting with '+'
152 * Returns if bonds were removed at the termini.
155 void copy_t_restp(t_restp *s, t_restp *d);
156 void copy_t_hack(t_hack *s, t_hack *d);
157 void copy_t_hackblock(t_hackblock *s, t_hackblock *d);
158 /* make copy of whole datastructure */
160 void merge_hacks_lo(int ns, t_hack *s, int *nd, t_hack **d);
161 /* add s[] to *d[] */
163 void merge_hacks(t_hackblock *s, t_hackblock *d);
164 /* add s->hacks[] to d->hacks[] */
166 void merge_t_hackblock(t_hackblock *s, t_hackblock *d);
167 /* add s->hacks[] and s->rb[] to d*/
169 void dump_hb(FILE *out, int nres, t_hackblock hb[]);
170 /* print out whole datastructure */