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45 #include "gmx_fatal.h"
52 static void rot_conf(t_atoms *atoms,rvec x[],rvec v[],real trans,real angle,
53 rvec head,rvec tail,matrix box,int isize,atom_id index[],
54 rvec xout[],rvec vout[])
56 rvec arrow,center,xcm;
57 real theta,phi,arrow_len;
58 mat4 Rx,Ry,Rz,Rinvy,Rinvz,Mtot,Tcm,Tinvcm,Tx;
59 mat4 temp1,temp2,temp3,temp4,temp21,temp43;
63 rvec_sub(tail,head,arrow);
64 arrow_len = norm(arrow);
66 fprintf(debug,"Arrow vector: %10.4f %10.4f %10.4f\n",
67 arrow[XX],arrow[YY],arrow[ZZ]);
68 fprintf(debug,"Effective translation %g nm\n",trans);
71 gmx_fatal(FARGS,"Arrow vector not given");
73 /* Copy all aoms to output */
74 for(i=0; (i<atoms->nr);i ++) {
75 copy_rvec(x[i],xout[i]);
76 copy_rvec(v[i],vout[i]);
79 /* Compute center of mass and move atoms there */
81 for(i=0; (i<isize); i++)
82 rvec_inc(xcm,x[index[i]]);
83 for(i=0; (i<DIM); i++)
86 fprintf(debug,"Center of mass: %10.4f %10.4f %10.4f\n",
87 xcm[XX],xcm[YY],xcm[ZZ]);
88 for(i=0; (i<isize); i++)
89 rvec_sub(x[index[i]],xcm,xout[index[i]]);
91 /* Compute theta and phi that describe the arrow */
92 theta = acos(arrow[ZZ]/arrow_len);
93 phi = atan2(arrow[YY]/arrow_len,arrow[XX]/arrow_len);
95 fprintf(debug,"Phi = %.1f, Theta = %.1f\n",RAD2DEG*phi,RAD2DEG*theta);
97 /* Now the total rotation matrix: */
98 /* Rotate a couple of times */
100 rotate(YY,M_PI/2-theta,Ry);
101 rotate(XX,angle*DEG2RAD,Rx);
103 rotate(YY,theta-M_PI/2,Rinvy);
104 rotate(ZZ,phi,Rinvz);
106 mult_matrix(temp1,Ry,Rz);
107 mult_matrix(temp2,Rinvy,Rx);
108 mult_matrix(temp3,temp2,temp1);
109 mult_matrix(Mtot,Rinvz,temp3);
111 print_m4(debug,"Rz",Rz);
112 print_m4(debug,"Ry",Ry);
113 print_m4(debug,"Rx",Rx);
114 print_m4(debug,"Rinvy",Rinvy);
115 print_m4(debug,"Rinvz",Rinvz);
116 print_m4(debug,"Mtot",Mtot);
118 for(i=0; (i<isize); i++) {
120 m4_op(Mtot,xout[ai],xv);
121 rvec_add(xv,xcm,xout[ai]);
122 m4_op(Mtot,v[ai],xv);
123 copy_rvec(xv,vout[ai]);
127 int gmx_dyndom(int argc,char *argv[])
129 const char *desc[] = {
130 "g_dyndom reads a pdb file output from DynDom",
131 "(http://www.cmp.uea.ac.uk/dyndom/).",
132 "It reads the coordinates, the coordinates of the rotation axis,",
133 "and an index file containing the domains.",
134 "Furthermore it takes the first and last atom of the arrow file",
135 "as command line arguments (head and tail) and",
136 "finally it takes the translation vector (given in DynDom info file)",
137 "and the angle of rotation (also as command line arguments). If the angle",
138 "determined by DynDom is given, one should be able to recover the",
139 "second structure used for generating the DynDom output.",
140 "Because of limited numerical accuracy this should be verified by",
141 "computing an all-atom RMSD (using [TT]g_confrms[tt]) rather than by file",
142 "comparison (using diff).[PAR]",
143 "The purpose of this program is to interpolate and extrapolate the",
144 "rotation as found by DynDom. As a result unphysical structures with",
145 "long or short bonds, or overlapping atoms may be produced. Visual",
146 "inspection, and energy minimization may be necessary to",
147 "validate the structure."
149 static real trans0 = 0;
150 static rvec head = { 0,0,0 };
151 static rvec tail = { 0,0,0 };
152 static real angle0 = 0,angle1 = 0, maxangle = 0;
153 static int label = 0,nframes=11;
155 { "-firstangle", FALSE, etREAL, {&angle0},
156 "Angle of rotation about rotation vector" },
157 { "-lastangle", FALSE, etREAL, {&angle1},
158 "Angle of rotation about rotation vector" },
159 { "-nframe", FALSE, etINT, {&nframes},
160 "Number of steps on the pathway" },
161 { "-maxangle", FALSE, etREAL, {&maxangle},
162 "DymDom dtermined angle of rotation about rotation vector" },
163 { "-trans", FALSE, etREAL, {&trans0},
164 "Translation (Aangstroem) along rotation vector (see DynDom info file)" },
165 { "-head", FALSE, etRVEC, {head},
166 "First atom of the arrow vector" },
167 { "-tail", FALSE, etRVEC, {tail},
168 "Last atom of the arrow vector" }
170 int i,j,natoms,isize;
172 atom_id *index=NULL,*index_all;
173 char title[256],*grpname;
176 rvec *x,*v,*xout,*vout;
181 { efPDB, "-f", "dyndom", ffREAD },
182 { efTRO, "-o", "rotated", ffWRITE },
183 { efNDX, "-n", "domains", ffREAD }
185 #define NFILE asize(fnm)
187 CopyRight(stderr,argv[0]);
189 parse_common_args(&argc,argv,0,NFILE,fnm,asize(pa),pa,
190 asize(desc),desc,0,NULL,&oenv);
192 get_stx_coordnum (opt2fn("-f",NFILE,fnm),&natoms);
193 init_t_atoms(&atoms,natoms,TRUE);
196 read_stx_conf(opt2fn("-f",NFILE,fnm),title,&atoms,x,v,NULL,box);
200 printf("Select group to rotate:\n");
201 rd_index(ftp2fn(efNDX,NFILE,fnm),1,&isize,&index,&grpname);
202 printf("Going to rotate %s containg %d atoms\n",grpname,isize);
204 snew(index_all,atoms.nr);
205 for(i=0; (i<atoms.nr); i++)
208 status = open_trx(opt2fn("-o",NFILE,fnm),"w");
211 for(i=0; (i<nframes); i++,label++) {
212 angle = angle0 + (i*(angle1-angle0))/(nframes-1);
213 trans = trans0*0.1*angle/maxangle;
214 printf("Frame: %2d (label %c), angle: %8.3f deg., trans: %8.3f nm\n",
215 i,label,angle,trans);
216 rot_conf(&atoms,x,v,trans,angle,head,tail,box,isize,index,xout,vout);
220 for(j=0; (j<atoms.nr); j++)
221 atoms.resinfo[atoms.atom[j].resind].chainid = label;
223 write_trx(status,atoms.nr,index_all,&atoms,i,angle,box,xout,vout,NULL);