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54 #include "gmx_fatal.h"
57 int gmx_genpr(int argc,char *argv[])
59 const char *desc[] = {
60 "[TT]genrestr[tt] produces an include file for a topology containing",
61 "a list of atom numbers and three force constants for the",
62 "[IT]x[it]-, [IT]y[it]-, and [IT]z[it]-direction. A single isotropic force constant may",
63 "be given on the command line instead of three components.[PAR]",
64 "WARNING: position restraints only work for the one molecule at a time.",
65 "Position restraints are interactions within molecules, therefore",
66 "they should be included within the correct [TT][ moleculetype ][tt]",
67 "block in the topology. Since the atom numbers in every moleculetype",
68 "in the topology start at 1 and the numbers in the input file for",
69 "[TT]genrestr[tt] number consecutively from 1, [TT]genrestr[tt] will only",
70 "produce a useful file for the first molecule.[PAR]",
71 "The [TT]-of[tt] option produces an index file that can be used for",
72 "freezing atoms. In this case, the input file must be a [TT].pdb[tt] file.[PAR]",
73 "With the [TT]-disre[tt] option, half a matrix of distance restraints",
74 "is generated instead of position restraints. With this matrix, that",
75 "one typically would apply to C[GRK]alpha[grk] atoms in a protein, one can",
76 "maintain the overall conformation of a protein without tieing it to",
77 "a specific position (as with position restraints)."
79 static rvec fc={1000.0,1000.0,1000.0};
80 static real freeze_level = 0.0;
81 static real disre_dist = 0.1;
82 static real disre_frac = 0.0;
83 static real disre_up2 = 1.0;
84 static gmx_bool bDisre=FALSE;
85 static gmx_bool bConstr=FALSE;
86 static real cutoff = -1.0;
89 { "-fc", FALSE, etRVEC, {fc},
90 "Force constants (kJ/mol nm^2)" },
91 { "-freeze", FALSE, etREAL, {&freeze_level},
92 "If the [TT]-of[tt] option or this one is given an index file will be written containing atom numbers of all atoms that have a B-factor less than the level given here" },
93 { "-disre", FALSE, etBOOL, {&bDisre},
94 "Generate a distance restraint matrix for all the atoms in index" },
95 { "-disre_dist", FALSE, etREAL, {&disre_dist},
96 "Distance range around the actual distance for generating distance restraints" },
97 { "-disre_frac", FALSE, etREAL, {&disre_frac},
98 "Fraction of distance to be used as interval rather than a fixed distance. If the fraction of the distance that you specify here is less than the distance given in the previous option, that one is used instead." },
99 { "-disre_up2", FALSE, etREAL, {&disre_up2},
100 "Distance between upper bound for distance restraints, and the distance at which the force becomes constant (see manual)" },
101 { "-cutoff", FALSE, etREAL, {&cutoff},
102 "Only generate distance restraints for atoms pairs within cutoff (nm)" },
103 { "-constr", FALSE, etBOOL, {&bConstr},
104 "Generate a constraint matrix rather than distance restraints. Constraints of type 2 will be generated that do generate exclusions." }
106 #define npargs asize(pa)
115 const char *xfn,*nfn;
120 rvec dx,*x=NULL,*v=NULL;
123 { efSTX, "-f", NULL, ffREAD },
124 { efNDX, "-n", NULL, ffOPTRD },
125 { efITP, "-o", "posre", ffWRITE },
126 { efNDX, "-of", "freeze", ffOPTWR }
128 #define NFILE asize(fnm)
130 CopyRight(stderr,argv[0]);
131 parse_common_args(&argc,argv,0,NFILE,fnm,npargs,pa,
132 asize(desc),desc,0,NULL,&oenv);
134 bFreeze = opt2bSet("-of",NFILE,fnm) || opt2parg_bSet("-freeze",asize(pa),pa);
135 bDisre = bDisre || opt2parg_bSet("-disre_dist",npargs,pa);
136 xfn = opt2fn_null("-f",NFILE,fnm);
137 nfn = opt2fn_null("-n",NFILE,fnm);
139 if (( nfn == NULL ) && ( xfn == NULL))
140 gmx_fatal(FARGS,"no index file and no structure file supplied");
142 if ((disre_frac < 0) || (disre_frac >= 1))
143 gmx_fatal(FARGS,"disre_frac should be between 0 and 1");
145 gmx_fatal(FARGS,"disre_dist should be >= 0");
149 get_stx_coordnum(xfn,&(atoms->nr));
150 init_t_atoms(atoms,atoms->nr,TRUE);
153 fprintf(stderr,"\nReading structure file\n");
154 read_stx_conf(xfn,title,atoms,x,v,NULL,box);
158 if (!atoms || !atoms->pdbinfo)
159 gmx_fatal(FARGS,"No B-factors in input file %s, use a pdb file next time.",
162 out=opt2FILE("-of",NFILE,fnm,"w");
163 fprintf(out,"[ freeze ]\n");
164 for(i=0; (i<atoms->nr); i++) {
165 if (atoms->pdbinfo[i].bfac <= freeze_level)
166 fprintf(out,"%d\n",i+1);
170 else if ((bDisre || bConstr) && x) {
171 printf("Select group to generate %s matrix from\n",
172 bConstr ? "constraint" : "distance restraint");
173 get_index(atoms,nfn,1,&igrp,&ind_grp,&gn_grp);
175 out=ftp2FILE(efITP,NFILE,fnm,"w");
177 fprintf(out,"; constraints for %s of %s\n\n",gn_grp,title);
178 fprintf(out,"[ constraints ]\n");
179 fprintf(out,";%4s %5s %1s %10s\n","i","j","tp","dist");
182 fprintf(out,"; distance restraints for %s of %s\n\n",gn_grp,title);
183 fprintf(out,"[ distance_restraints ]\n");
184 fprintf(out,";%4s %5s %1s %5s %10s %10s %10s %10s %10s\n","i","j","?",
185 "label","funct","lo","up1","up2","weight");
187 for(i=k=0; i<igrp; i++)
188 for(j=i+1; j<igrp; j++,k++) {
189 rvec_sub(x[ind_grp[i]],x[ind_grp[j]],dx);
192 fprintf(out,"%5d %5d %1d %10g\n",ind_grp[i]+1,ind_grp[j]+1,2,d);
194 if (cutoff < 0 || d < cutoff)
197 dd = min(disre_dist,disre_frac*d);
202 fprintf(out,"%5d %5d %1d %5d %10d %10g %10g %10g %10g\n",
203 ind_grp[i]+1,ind_grp[j]+1,1,k,1,
211 printf("Select group to position restrain\n");
212 get_index(atoms,nfn,1,&igrp,&ind_grp,&gn_grp);
214 out=ftp2FILE(efITP,NFILE,fnm,"w");
215 fprintf(out,"; position restraints for %s of %s\n\n",gn_grp,title);
216 fprintf(out,"[ position_restraints ]\n");
217 fprintf(out,";%3s %5s %9s %10s %10s\n","i","funct","fcx","fcy","fcz");
218 for(i=0; i<igrp; i++)
219 fprintf(out,"%4d %4d %10g %10g %10g\n",
220 ind_grp[i]+1,1,fc[XX],fc[YY],fc[ZZ]);