3 * This source code is part of
7 * GROningen MAchine for Chemical Simulations
9 * VERSION 3.3.99_development_20071104
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33 * Groningen Machine for Chemical Simulation
42 #include "gromacs/fileio/pdbio.h"
43 #include "gromacs/fileio/confio.h"
45 #include "gromacs/utility/smalloc.h"
49 #include "gromacs/commandline/pargs.h"
57 void copy_atom(t_symtab *tab,t_atoms *a1,int i1,t_atoms *a2,int i2,
58 rvec xin[],rvec xout[],rvec vin[],rvec vout[])
60 a2->atom[i2] = a1->atom[i1];
61 a2->atomname[i2] = put_symtab(tab,*a1->atomname[i1]);
62 a2->resname[a2->atom[i2].resnr] =
63 put_symtab(tab,*a1->resname[a1->atom[i1].resnr]);
64 copy_rvec(xin[i1],xout[i2]);
65 copy_rvec(vin[i1],vout[i2]);
68 static void rotate_x(int natom,rvec xin[],real angle,rvec xout[],
69 gmx_bool bZ,gmx_bool bUpsideDown,real dz)
77 mat[XX][XX] = cos(angle);
78 mat[XX][YY] = sin(angle);
79 mat[YY][XX] = -sin(angle);
80 mat[YY][YY] = cos(angle);
85 mat[YY][YY] = cos(angle);
86 mat[YY][ZZ] = sin(angle);
87 mat[ZZ][YY] = -sin(angle);
88 mat[ZZ][ZZ] = cos(angle);
91 for(i=0; (i<natom); i++) {
92 mvmul(mat,xin[i],xout[i]);
99 static void prep_x(int natom,rvec x[],real rDist,real rAngleZ,real rAngleX)
105 /* Center on Z-axis */
107 for(i=0; (i<natom); i++) {
115 for(i=0; (i<natom); i++) {
122 rotate_x(natom,x,rAngleZ,xx,TRUE,FALSE,0);
123 for(i=0; (i<natom); i++)
124 copy_rvec(xx[i],x[i]);
129 rotate_x(natom,x,rAngleX,xx,FALSE,FALSE,0);
130 for(i=0; (i<natom); i++)
131 copy_rvec(xx[i],x[i]);
135 for(i=0; (i<natom); i++)
140 int main(int argc, char *argv[])
143 static char *desc[] = {
144 "[TT]hexamer[tt] takes a single input coordinate file and makes five symmetry",
147 #define NPA asize(pa)
149 { efSTX, "-f", NULL, ffREAD },
150 { efPDB, "-o", NULL, ffWRITE }
152 #define NFILE asize(fnm)
153 gmx_bool bCenter = FALSE;
154 gmx_bool bTrimer = FALSE;
155 gmx_bool bAlternate = FALSE;
156 real rDist = 0,rAngleZ = 0,rAngleX = 0, alterz = 0;
158 { "-center", FALSE, etBOOL, {&bCenter},
159 "Center molecule on Z-axis first" },
160 { "-trimer", FALSE, etBOOL, {&bTrimer},
161 "Make trimer rather than hexamer" },
162 { "-alternate",FALSE, etBOOL, {&bAlternate},
163 "Turn every other molecule upside down" },
164 { "-alterz", FALSE, etREAL, {&alterz},
165 "Add this amount to Z-coordinate in every other molecule" },
166 { "-radius", FALSE, etREAL, {&rDist},
167 "Distance of protein axis from Z-axis (implies [TT]-center[tt])" },
168 { "-anglez", FALSE, etREAL, {&rAngleZ},
169 "Initial angle of rotation around Z-axis of protein" },
170 { "-anglex", FALSE, etREAL, {&rAngleX},
171 "Initial angle of rotation around X-axis of protein" }
173 #define NPA asize(pa)
175 int i,iout,now,natom;
176 rvec *xin,*vin,*xout;
179 char *infile,*outfile,title[256],buf[32];
181 CopyRight(stderr,argv[0]);
182 parse_common_args(&argc,argv,0,NFILE,fnm,NPA,pa,
183 asize(desc),desc,0,NULL);
184 bCenter = bCenter || (rDist > 0) || bAlternate;
186 infile = ftp2fn(efSTX,NFILE,fnm);
187 outfile = ftp2fn(efPDB,NFILE,fnm);
189 get_stx_coordnum(infile,&natom);
190 init_t_atoms(&atoms,natom,TRUE);
194 read_stx_conf(infile,title,&atoms,xin,vin,box);
195 printf("Read %d atoms\n",atoms.nr);
198 prep_x(atoms.nr,xin,rDist,rAngleZ,rAngleX);
200 fp = gmx_ffopen(outfile,"w");
201 for(i=0; (i<(bTrimer ? 3 : 6)); i++) {
202 rotate_x(atoms.nr,xin,i*(bTrimer ? 120.0 : 60.0),xout,TRUE,
203 bAlternate && ((i % 2) != 0),alterz*(((i % 2) == 0) ? 0 : 1));
204 sprintf(buf,"Rotated %d degrees",i*(bTrimer ? 120 : 60));
205 write_pdbfile(fp,buf,&atoms,xout,box,'A'+i,1+i);