void
TrajectoryAnalysisRunnerCommon::initFrame()
{
if (impl_->gpbc_ != NULL)
{
gmx_rmpbc_trxfr(impl_->gpbc_, impl_->fr);
}
}
int gmx_spatial(int argc,char *argv[])
{
const char *desc[] = {
"g_spatial calculates the spatial distribution function and ",
"outputs it in a form that can be read by VMD as Gaussian98 cube format. ",
"This was developed from template.c (gromacs-3.3). ",
"For a system of 32K atoms and a 50ns trajectory, the SDF can be generated ",
"in about 30 minutes, with most of the time dedicated to the two runs through ",
"trjconv that are required to center everything properly. ",
"This also takes a whole bunch of space (3 copies of the xtc file). ",
"Still, the pictures are pretty and very informative when the fitted selection is properly made. ",
"3-4 atoms in a widely mobile group like a free amino acid in solution works ",
"well, or select the protein backbone in a stable folded structure to get the SDF ",
"of solvent and look at the time-averaged solvation shell. ",
"It is also possible using this program to generate the SDF based on some arbitrarty ",
"Cartesian coordinate. To do that, simply omit the preliminary trjconv steps. \n",
"USAGE: \n",
"1. Use make_ndx to create a group containing the atoms around which you want the SDF \n",
"2. trjconv -s a.tpr -f a.xtc -o b.xtc -center tric -ur compact -pbc none \n",
"3. trjconv -s a.tpr -f b.xtc -o c.xtc -fit rot+trans \n",
"4. run g_spatial on the xtc output of step #3. \n",
"5. Load grid.cube into VMD and view as an isosurface. \n",
"*** Systems such as micelles will require trjconv -pbc cluster between steps 1 and 2\n",
"WARNINGS: \n",
"The SDF will be generated for a cube that contains all bins that have some non-zero occupancy. ",
"However, the preparatory -fit rot+trans option to trjconv implies that your system will be rotating ",
"and translating in space (in order that the selected group does not). Therefore the values that are ",
"returned will only be valid for some region around your central group/coordinate that has full overlap ",
"with system volume throughout the entire translated/rotated system over the course of the trajectory. ",
"It is up to the user to ensure that this is the case. \n",
"BUGS: \n",
"When the allocated memory is not large enough, a segmentation fault may occur. This is usually detected ",
"and the program is halted prior to the fault while displaying a warning message suggesting the use of the -nab ",
"option. However, the program does not detect all such events. If you encounter a segmentation fault, run it again ",
"with an increased -nab value. \n",
"RISKY OPTIONS: \n",
"To reduce the amount of space and time required, you can output only the coords ",
"that are going to be used in the first and subsequent run through trjconv. ",
"However, be sure to set the -nab option to a sufficiently high value since ",
"memory is allocated for cube bins based on the initial coords and the -nab ",
"(Number of Additional Bins) option value. \n"
};
static gmx_bool bPBC=FALSE;
static gmx_bool bSHIFT=FALSE;
static int iIGNOREOUTER=-1; /*Positive values may help if the surface is spikey */
static gmx_bool bCUTDOWN=TRUE;
static real rBINWIDTH=0.05; /* nm */
static gmx_bool bCALCDIV=TRUE;
static int iNAB=4;
t_pargs pa[] = {
{ "-pbc", FALSE, etBOOL, {&bPBC},
"Use periodic boundary conditions for computing distances" },
{ "-div", FALSE, etBOOL, {&bCALCDIV},
"Calculate and apply the divisor for bin occupancies based on atoms/minimal cube size. Set as TRUE for visualization and as FALSE (-nodiv) to get accurate counts per frame" },
{ "-ign", FALSE, etINT, {&iIGNOREOUTER},
"Do not display this number of outer cubes (positive values may reduce boundary speckles; -1 ensures outer surface is visible)" },
/* { "-cut", bCUTDOWN, etBOOL, {&bCUTDOWN},*/
/* "Display a total cube that is of minimal size" }, */
{ "-bin", FALSE, etREAL, {&rBINWIDTH},
"Width of the bins in nm" },
{ "-nab", FALSE, etINT, {&iNAB},
"Number of additional bins to ensure proper memory allocation" }
};
double MINBIN[3];
double MAXBIN[3];
t_topology top;
int ePBC;
char title[STRLEN];
t_trxframe fr;
rvec *xtop,*shx[26];
matrix box,box_pbc;
t_trxstatus *status;
int flags = TRX_READ_X;
t_pbc pbc;
t_atoms *atoms;
int natoms;
char *grpnm,*grpnmp;
atom_id *index,*indexp;
int i,nidx,nidxp;
int v;
int j,k;
long ***bin=(long ***)NULL;
long nbin[3];
FILE *flp;
long x,y,z,minx,miny,minz,maxx,maxy,maxz;
long numfr, numcu;
long tot,max,min;
double norm;
output_env_t oenv;
gmx_rmpbc_t gpbc=NULL;
t_filenm fnm[] = {
{ efTPS, NULL, NULL, ffREAD }, /* this is for the topology */
{ efTRX, "-f", NULL, ffREAD }, /* and this for the trajectory */
{ efNDX, NULL, NULL, ffOPTRD }
};
#define NFILE asize(fnm)
CopyRight(stderr,argv[0]);
/* This is the routine responsible for adding default options,
* calling the X/motif interface, etc. */
parse_common_args(&argc,argv,PCA_CAN_TIME | PCA_CAN_VIEW,
NFILE,fnm,asize(pa),pa,asize(desc),desc,0,NULL,&oenv);
read_tps_conf(ftp2fn(efTPS,NFILE,fnm),title,&top,&ePBC,&xtop,NULL,box,TRUE);
sfree(xtop);
atoms=&(top.atoms);
printf("Select group to generate SDF:\n");
get_index(atoms,ftp2fn_null(efNDX,NFILE,fnm),1,&nidx,&index,&grpnm);
printf("Select group to output coords (e.g. solute):\n");
get_index(atoms,ftp2fn_null(efNDX,NFILE,fnm),1,&nidxp,&indexp,&grpnmp);
/* The first time we read data is a little special */
natoms=read_first_frame(oenv,&status,ftp2fn(efTRX,NFILE,fnm),&fr,flags);
/* Memory Allocation */
MINBIN[XX]=MAXBIN[XX]=fr.x[0][XX];
MINBIN[YY]=MAXBIN[YY]=fr.x[0][YY];
MINBIN[ZZ]=MAXBIN[ZZ]=fr.x[0][ZZ];
for(i=1; i<top.atoms.nr; ++i) {
if(fr.x[i][XX]<MINBIN[XX])MINBIN[XX]=fr.x[i][XX];
if(fr.x[i][XX]>MAXBIN[XX])MAXBIN[XX]=fr.x[i][XX];
if(fr.x[i][YY]<MINBIN[YY])MINBIN[YY]=fr.x[i][YY];
if(fr.x[i][YY]>MAXBIN[YY])MAXBIN[YY]=fr.x[i][YY];
if(fr.x[i][ZZ]<MINBIN[ZZ])MINBIN[ZZ]=fr.x[i][ZZ];
if(fr.x[i][ZZ]>MAXBIN[ZZ])MAXBIN[ZZ]=fr.x[i][ZZ];
}
for (i=ZZ; i>=XX; --i){
MAXBIN[i]=(ceil((MAXBIN[i]-MINBIN[i])/rBINWIDTH)+(double)iNAB)*rBINWIDTH+MINBIN[i];
MINBIN[i]-=(double)iNAB*rBINWIDTH;
nbin[i]=(long)ceil((MAXBIN[i]-MINBIN[i])/rBINWIDTH);
}
bin=(long ***)malloc(nbin[XX]*sizeof(long **));
if(!bin)mequit();
for(i=0; i<nbin[XX]; ++i){
bin[i]=(long **)malloc(nbin[YY]*sizeof(long *));
if(!bin[i])mequit();
for(j=0; j<nbin[YY]; ++j){
bin[i][j]=(long *)calloc(nbin[ZZ],sizeof(long));
if(!bin[i][j])mequit();
}
}
copy_mat(box,box_pbc);
numfr=0;
minx=miny=minz=999;
maxx=maxy=maxz=0;
if (bPBC)
gpbc = gmx_rmpbc_init(&top.idef,ePBC,natoms,box);
/* This is the main loop over frames */
do {
/* Must init pbc every step because of pressure coupling */
copy_mat(box,box_pbc);
if (bPBC) {
gmx_rmpbc_trxfr(gpbc,&fr);
set_pbc(&pbc,ePBC,box_pbc);
}
for(i=0; i<nidx; i++) {
if(fr.x[index[i]][XX]<MINBIN[XX]||fr.x[index[i]][XX]>MAXBIN[XX]||
fr.x[index[i]][YY]<MINBIN[YY]||fr.x[index[i]][YY]>MAXBIN[YY]||
fr.x[index[i]][ZZ]<MINBIN[ZZ]||fr.x[index[i]][ZZ]>MAXBIN[ZZ])
{
printf("There was an item outside of the allocated memory. Increase the value given with the -nab option.\n");
printf("Memory was allocated for [%f,%f,%f]\tto\t[%f,%f,%f]\n",MINBIN[XX],MINBIN[YY],MINBIN[ZZ],MAXBIN[XX],MAXBIN[YY],MAXBIN[ZZ]);
printf("Memory was required for [%f,%f,%f]\n",fr.x[index[i]][XX],fr.x[index[i]][YY],fr.x[index[i]][ZZ]);
exit(1);
}
x=(long)ceil((fr.x[index[i]][XX]-MINBIN[XX])/rBINWIDTH);
y=(long)ceil((fr.x[index[i]][YY]-MINBIN[YY])/rBINWIDTH);
z=(long)ceil((fr.x[index[i]][ZZ]-MINBIN[ZZ])/rBINWIDTH);
++bin[x][y][z];
if(x<minx)minx=x;
if(x>maxx)maxx=x;
if(y<miny)miny=y;
if(y>maxy)maxy=y;
if(z<minz)minz=z;
if(z>maxz)maxz=z;
}
numfr++;
/* printf("%f\t%f\t%f\n",box[XX][XX],box[YY][YY],box[ZZ][ZZ]); */
} while(read_next_frame(oenv,status,&fr));
if (bPBC)
gmx_rmpbc_done(gpbc);
if(!bCUTDOWN){
minx=miny=minz=0;
maxx=nbin[XX];
maxy=nbin[YY];
maxz=nbin[ZZ];
}
/* OUTPUT */
flp=ffopen("grid.cube","w");
fprintf(flp,"Spatial Distribution Function\n");
fprintf(flp,"test\n");
fprintf(flp,"%5d%12.6f%12.6f%12.6f\n",nidxp,(MINBIN[XX]+(minx+iIGNOREOUTER)*rBINWIDTH)*10./bohr,(MINBIN[YY]+(miny+iIGNOREOUTER)*rBINWIDTH)*10./bohr,(MINBIN[ZZ]+(minz+iIGNOREOUTER)*rBINWIDTH)*10./bohr);
fprintf(flp,"%5ld%12.6f%12.6f%12.6f\n",maxx-minx+1-(2*iIGNOREOUTER),rBINWIDTH*10./bohr,0.,0.);
fprintf(flp,"%5ld%12.6f%12.6f%12.6f\n",maxy-miny+1-(2*iIGNOREOUTER),0.,rBINWIDTH*10./bohr,0.);
fprintf(flp,"%5ld%12.6f%12.6f%12.6f\n",maxz-minz+1-(2*iIGNOREOUTER),0.,0.,rBINWIDTH*10./bohr);
for(i=0; i<nidxp; i++){
v=2;
if(*(top.atoms.atomname[indexp[i]][0])=='C')v=6;
if(*(top.atoms.atomname[indexp[i]][0])=='N')v=7;
if(*(top.atoms.atomname[indexp[i]][0])=='O')v=8;
if(*(top.atoms.atomname[indexp[i]][0])=='H')v=1;
if(*(top.atoms.atomname[indexp[i]][0])=='S')v=16;
fprintf(flp,"%5d%12.6f%12.6f%12.6f%12.6f\n",v,0.,(double)fr.x[indexp[i]][XX]*10./bohr,(double)fr.x[indexp[i]][YY]*10./bohr,(double)fr.x[indexp[i]][ZZ]*10./bohr);
}
tot=0;
for(k=0;k<nbin[XX];k++) {
if(!(k<minx||k>maxx))continue;
for(j=0;j<nbin[YY];j++) {
if(!(j<miny||j>maxy))continue;
for(i=0;i<nbin[ZZ];i++) {
if(!(i<minz||i>maxz))continue;
if(bin[k][j][i]!=0){
printf("A bin was not empty when it should have been empty. Programming error.\n");
printf("bin[%d][%d][%d] was = %ld\n",k,j,i,bin[k][j][i]);
exit(1);
}
}
}
}
min=999;
max=0;
for(k=0;k<nbin[XX];k++) {
if(k<minx+iIGNOREOUTER||k>maxx-iIGNOREOUTER)continue;
for(j=0;j<nbin[YY];j++) {
if(j<miny+iIGNOREOUTER||j>maxy-iIGNOREOUTER)continue;
for(i=0;i<nbin[ZZ];i++) {
if(i<minz+iIGNOREOUTER||i>maxz-iIGNOREOUTER)continue;
tot+=bin[k][j][i];
if(bin[k][j][i]>max)max=bin[k][j][i];
if(bin[k][j][i]<min)min=bin[k][j][i];
}
}
}
numcu=(maxx-minx+1-(2*iIGNOREOUTER))*(maxy-miny+1-(2*iIGNOREOUTER))*(maxz-minz+1-(2*iIGNOREOUTER));
if(bCALCDIV){
norm=((double)numcu*(double)numfr) / (double)tot;
}else{
norm=1.0;
}
for(k=0;k<nbin[XX];k++) {
if(k<minx+iIGNOREOUTER||k>maxx-iIGNOREOUTER)continue;
for(j=0;j<nbin[YY];j++) {
if(j<miny+iIGNOREOUTER||j>maxy-iIGNOREOUTER)continue;
for(i=0;i<nbin[ZZ];i++) {
if(i<minz+iIGNOREOUTER||i>maxz-iIGNOREOUTER)continue;
fprintf(flp,"%12.6f ",norm*(double)bin[k][j][i]/(double)numfr);
}
fprintf(flp,"\n");
}
fprintf(flp,"\n");
}
ffclose(flp);
/* printf("x=%d to %d\n",minx,maxx); */
/* printf("y=%d to %d\n",miny,maxy); */
/* printf("z=%d to %d\n",minz,maxz); */
if(bCALCDIV){
printf("Counts per frame in all %ld cubes divided by %le\n",numcu,1.0/norm);
printf("Normalized data: average %le, min %le, max %le\n",1.0,norm*(double)min/(double)numfr,norm*(double)max/(double)numfr);
}else{
printf("grid.cube contains counts per frame in all %ld cubes\n",numcu);
printf("Raw data: average %le, min %le, max %le\n",1.0/norm,(double)min/(double)numfr,(double)max/(double)numfr);
}
thanx(stderr);
return 0;
}
int gmx_bundle(int argc,char *argv[])
{
const char *desc[] = {
"g_bundle analyzes bundles of axes. The axes can be for instance",
"helix axes. The program reads two index groups and divides both",
"of them in [TT]-na[tt] parts. The centers of mass of these parts",
"define the tops and bottoms of the axes.",
"Several quantities are written to file:",
"the axis length, the distance and the z-shift of the axis mid-points",
"with respect to the average center of all axes, the total tilt,",
"the radial tilt and the lateral tilt with respect to the average axis.",
"[PAR]",
"With options [TT]-ok[tt], [TT]-okr[tt] and [TT]-okl[tt] the total,",
"radial and lateral kinks of the axes are plotted. An extra index",
"group of kink atoms is required, which is also divided into [TT]-na[tt]",
"parts. The kink angle is defined as the angle between the kink-top and",
"the bottom-kink vectors.",
"[PAR]",
"With option [TT]-oa[tt] the top, mid (or kink when [TT]-ok[tt] is set)",
"and bottom points of each axis",
"are written to a pdb file each frame. The residue numbers correspond",
"to the axis numbers. When viewing this file with [TT]rasmol[tt], use the",
"command line option [TT]-nmrpdb[tt], and type [TT]set axis true[tt] to",
"display the reference axis."
};
static int n=0;
static gmx_bool bZ=FALSE;
t_pargs pa[] = {
{ "-na", FALSE, etINT, {&n},
"Number of axes" },
{ "-z", FALSE, etBOOL, {&bZ},
"Use the Z-axis as reference iso the average axis" }
};
FILE *out,*flen,*fdist,*fz,*ftilt,*ftiltr,*ftiltl;
FILE *fkink=NULL,*fkinkr=NULL,*fkinkl=NULL;
t_trxstatus *status;
t_trxstatus *fpdb;
t_topology top;
int ePBC;
rvec *xtop;
matrix box;
t_trxframe fr;
t_atoms outatoms;
real t,comp;
int natoms;
char *grpname[MAX_ENDS],title[256];
/* FIXME: The constness should not be cast away */
char *anm=(char *)"CA",*rnm=(char *)"GLY";
int i,j,gnx[MAX_ENDS];
atom_id *index[MAX_ENDS];
t_bundle bun;
gmx_bool bKink;
rvec va,vb,vc,vr,vl;
output_env_t oenv;
gmx_rmpbc_t gpbc=NULL;
#define NLEG asize(leg)
t_filenm fnm[] = {
{ efTRX, "-f", NULL, ffREAD },
{ efTPS, NULL, NULL, ffREAD },
{ efNDX, NULL, NULL, ffOPTRD },
{ efXVG, "-ol", "bun_len", ffWRITE },
{ efXVG, "-od", "bun_dist", ffWRITE },
{ efXVG, "-oz", "bun_z", ffWRITE },
{ efXVG, "-ot", "bun_tilt", ffWRITE },
{ efXVG, "-otr", "bun_tiltr", ffWRITE },
{ efXVG, "-otl", "bun_tiltl", ffWRITE },
{ efXVG, "-ok", "bun_kink", ffOPTWR },
{ efXVG, "-okr", "bun_kinkr", ffOPTWR },
{ efXVG, "-okl", "bun_kinkl", ffOPTWR },
{ efPDB, "-oa", "axes", ffOPTWR }
};
#define NFILE asize(fnm)
CopyRight(stderr,argv[0]);
parse_common_args(&argc,argv,PCA_CAN_TIME | PCA_TIME_UNIT | PCA_BE_NICE,
NFILE,fnm,asize(pa),pa,asize(desc),desc,0,NULL,&oenv);
read_tps_conf(ftp2fn(efTPS,NFILE,fnm),title,&top,&ePBC,&xtop,NULL,box,TRUE);
bKink = opt2bSet("-ok",NFILE,fnm) || opt2bSet("-okr",NFILE,fnm)
|| opt2bSet("-okl",NFILE,fnm);
if (bKink)
bun.nend = 3;
else
bun.nend = 2;
fprintf(stderr,"Select a group of top and a group of bottom ");
if (bKink)
fprintf(stderr,"and a group of kink ");
fprintf(stderr,"atoms\n");
get_index(&top.atoms,ftp2fn_null(efNDX,NFILE,fnm),bun.nend,
gnx,index,grpname);
if (n<=0 || gnx[0] % n || gnx[1] % n || (bKink && gnx[2] % n))
gmx_fatal(FARGS,
"The size of one of your index groups is not a multiple of n");
bun.n = n;
snew(bun.end[0],n);
snew(bun.end[1],n);
if (bKink)
snew(bun.end[2],n);
snew(bun.mid,n);
snew(bun.dir,n);
snew(bun.len,n);
flen = xvgropen(opt2fn("-ol",NFILE,fnm),"Axis lengths",
output_env_get_xvgr_tlabel(oenv),"(nm)",oenv);
fdist = xvgropen(opt2fn("-od",NFILE,fnm),"Distance of axis centers",
output_env_get_xvgr_tlabel(oenv),"(nm)",oenv);
fz = xvgropen(opt2fn("-oz",NFILE,fnm),"Z-shift of axis centers",
output_env_get_xvgr_tlabel(oenv),"(nm)",oenv);
ftilt = xvgropen(opt2fn("-ot",NFILE,fnm),"Axis tilts",
output_env_get_xvgr_tlabel(oenv),"(degrees)",oenv);
ftiltr = xvgropen(opt2fn("-otr",NFILE,fnm),"Radial axis tilts",
output_env_get_xvgr_tlabel(oenv),"(degrees)",oenv);
ftiltl = xvgropen(opt2fn("-otl",NFILE,fnm),"Lateral axis tilts",
output_env_get_xvgr_tlabel(oenv),"(degrees)",oenv);
if (bKink) {
fkink = xvgropen(opt2fn("-ok",NFILE,fnm),"Kink angles",
output_env_get_xvgr_tlabel(oenv),"(degrees)",oenv);
fkinkr = xvgropen(opt2fn("-okr",NFILE,fnm),"Radial kink angles",
output_env_get_xvgr_tlabel(oenv),"(degrees)",oenv);
if (output_env_get_print_xvgr_codes(oenv))
fprintf(fkinkr,"@ subtitle \"+ = ) ( - = ( )\"\n");
fkinkl = xvgropen(opt2fn("-okl",NFILE,fnm),"Lateral kink angles",
output_env_get_xvgr_tlabel(oenv),"(degrees)",oenv);
}
if (opt2bSet("-oa",NFILE,fnm)) {
init_t_atoms(&outatoms,3*n,FALSE);
outatoms.nr = 3*n;
for(i=0; i<3*n; i++) {
outatoms.atomname[i] = &anm;
outatoms.atom[i].resind = i/3;
outatoms.resinfo[i/3].name = &rnm;
outatoms.resinfo[i/3].nr = i/3 + 1;
outatoms.resinfo[i/3].ic = ' ';
}
fpdb = open_trx(opt2fn("-oa",NFILE,fnm),"w");
} else
fpdb = NULL;
read_first_frame(oenv,&status,ftp2fn(efTRX,NFILE,fnm),&fr,TRX_NEED_X);
gpbc = gmx_rmpbc_init(&top.idef,ePBC,fr.natoms,fr.box);
do {
gmx_rmpbc_trxfr(gpbc,&fr);
calc_axes(fr.x,top.atoms.atom,gnx,index,!bZ,&bun);
t = output_env_conv_time(oenv,fr.time);
fprintf(flen," %10g",t);
fprintf(fdist," %10g",t);
fprintf(fz," %10g",t);
fprintf(ftilt," %10g",t);
fprintf(ftiltr," %10g",t);
fprintf(ftiltl," %10g",t);
if (bKink) {
fprintf(fkink," %10g",t);
fprintf(fkinkr," %10g",t);
fprintf(fkinkl," %10g",t);
}
for(i=0; i<bun.n; i++) {
fprintf(flen," %6g",bun.len[i]);
fprintf(fdist," %6g",norm(bun.mid[i]));
fprintf(fz," %6g",bun.mid[i][ZZ]);
fprintf(ftilt," %6g",RAD2DEG*acos(bun.dir[i][ZZ]));
comp = bun.mid[i][XX]*bun.dir[i][XX]+bun.mid[i][YY]*bun.dir[i][YY];
fprintf(ftiltr," %6g",RAD2DEG*
asin(comp/sqrt(sqr(comp)+sqr(bun.dir[i][ZZ]))));
comp = bun.mid[i][YY]*bun.dir[i][XX]-bun.mid[i][XX]*bun.dir[i][YY];
fprintf(ftiltl," %6g",RAD2DEG*
asin(comp/sqrt(sqr(comp)+sqr(bun.dir[i][ZZ]))));
if (bKink) {
rvec_sub(bun.end[0][i],bun.end[2][i],va);
rvec_sub(bun.end[2][i],bun.end[1][i],vb);
unitv_no_table(va,va);
unitv_no_table(vb,vb);
fprintf(fkink," %6g",RAD2DEG*acos(iprod(va,vb)));
cprod(va,vb,vc);
copy_rvec(bun.mid[i],vr);
vr[ZZ] = 0;
unitv_no_table(vr,vr);
fprintf(fkinkr," %6g",RAD2DEG*asin(iprod(vc,vr)));
vl[XX] = vr[YY];
vl[YY] = -vr[XX];
vl[ZZ] = 0;
fprintf(fkinkl," %6g",RAD2DEG*asin(iprod(vc,vl)));
}
}
fprintf(flen,"\n");
fprintf(fdist,"\n");
fprintf(fz,"\n");
fprintf(ftilt,"\n");
fprintf(ftiltr,"\n");
fprintf(ftiltl,"\n");
if (bKink) {
fprintf(fkink,"\n");
fprintf(fkinkr,"\n");
fprintf(fkinkl,"\n");
}
if (fpdb )
dump_axes(fpdb,&fr,&outatoms,&bun);
} while(read_next_frame(oenv,status,&fr));
gmx_rmpbc_done(gpbc);
close_trx(status);
if (fpdb )
close_trx(fpdb);
ffclose(flen);
ffclose(fdist);
ffclose(fz);
ffclose(ftilt);
ffclose(ftiltr);
ffclose(ftiltl);
if (bKink) {
ffclose(fkink);
ffclose(fkinkr);
ffclose(fkinkl);
}
thanx(stderr);
return 0;
}
static void dielectric(FILE *fmj, FILE *fmd, FILE *outf, FILE *fcur, FILE *mcor,
FILE *fmjdsp, gmx_bool bNoJump, gmx_bool bACF, gmx_bool bINT,
int ePBC, t_topology top, t_trxframe fr, real temp,
real bfit, real efit, real bvit, real evit,
t_trxstatus *status, int isize, int nmols, int nshift,
int *index0, int indexm[], real mass2[],
real qmol[], real eps_rf, const gmx_output_env_t *oenv)
{
int i, j;
int valloc, nalloc, nfr, nvfr;
int vshfr;
real *xshfr = NULL;
int *vfr = NULL;
real refr = 0.0;
real *cacf = NULL;
real *time = NULL;
real *djc = NULL;
real corint = 0.0;
real prefactorav = 0.0;
real prefactor = 0.0;
real volume;
real volume_av = 0.0;
real dk_s, dk_d, dk_f;
real mj = 0.0;
real mj2 = 0.0;
real mjd = 0.0;
real mjdav = 0.0;
real md2 = 0.0;
real mdav2 = 0.0;
real sgk;
rvec mja_tmp;
rvec mjd_tmp;
rvec mdvec;
rvec *mu = NULL;
rvec *xp = NULL;
rvec *v0 = NULL;
rvec *mjdsp = NULL;
real *dsp2 = NULL;
real t0;
real rtmp;
rvec tmp;
rvec *mtrans = NULL;
/*
* Variables for the least-squares fit for Einstein-Helfand and Green-Kubo
*/
int bi, ei, ie, ii;
real rest = 0.0;
real sigma = 0.0;
real malt = 0.0;
real err = 0.0;
real *xfit;
real *yfit;
gmx_rmpbc_t gpbc = NULL;
/*
* indices for EH
*/
ei = 0;
bi = 0;
/*
* indices for GK
*/
ii = 0;
ie = 0;
t0 = 0;
sgk = 0.0;
/* This is the main loop over frames */
nfr = 0;
nvfr = 0;
vshfr = 0;
nalloc = 0;
valloc = 0;
clear_rvec(mja_tmp);
clear_rvec(mjd_tmp);
clear_rvec(mdvec);
clear_rvec(tmp);
gpbc = gmx_rmpbc_init(&top.idef, ePBC, fr.natoms);
do
{
refr = (nfr+1);
if (nfr >= nalloc)
{
nalloc += 100;
srenew(time, nalloc);
srenew(mu, nalloc);
srenew(mjdsp, nalloc);
srenew(dsp2, nalloc);
srenew(mtrans, nalloc);
srenew(xshfr, nalloc);
for (i = nfr; i < nalloc; i++)
{
clear_rvec(mjdsp[i]);
clear_rvec(mu[i]);
clear_rvec(mtrans[i]);
dsp2[i] = 0.0;
xshfr[i] = 0.0;
}
}
GMX_RELEASE_ASSERT(time != NULL, "Memory not allocated correctly - time array is NULL");
if (nfr == 0)
{
t0 = fr.time;
}
time[nfr] = fr.time-t0;
if (time[nfr] <= bfit)
{
bi = nfr;
}
if (time[nfr] <= efit)
{
ei = nfr;
}
if (bNoJump)
{
if (xp)
{
remove_jump(fr.box, fr.natoms, xp, fr.x);
}
else
{
snew(xp, fr.natoms);
}
for (i = 0; i < fr.natoms; i++)
{
copy_rvec(fr.x[i], xp[i]);
}
}
gmx_rmpbc_trxfr(gpbc, &fr);
calc_mj(top, ePBC, fr.box, bNoJump, nmols, indexm, fr.x, mtrans[nfr], mass2, qmol);
for (i = 0; i < isize; i++)
{
j = index0[i];
svmul(top.atoms.atom[j].q, fr.x[j], fr.x[j]);
rvec_inc(mu[nfr], fr.x[j]);
}
/*if(mod(nfr,nshift)==0){*/
if (nfr%nshift == 0)
{
for (j = nfr; j >= 0; j--)
{
rvec_sub(mtrans[nfr], mtrans[j], tmp);
dsp2[nfr-j] += norm2(tmp);
xshfr[nfr-j] += 1.0;
}
}
if (fr.bV)
{
if (nvfr >= valloc)
{
valloc += 100;
srenew(vfr, valloc);
if (bINT)
{
srenew(djc, valloc);
}
srenew(v0, valloc);
if (bACF)
{
srenew(cacf, valloc);
}
}
if (time[nfr] <= bvit)
{
ii = nvfr;
}
if (time[nfr] <= evit)
{
ie = nvfr;
}
vfr[nvfr] = nfr;
clear_rvec(v0[nvfr]);
if (bACF)
{
cacf[nvfr] = 0.0;
}
if (bINT)
{
djc[nvfr] = 0.0;
}
for (i = 0; i < isize; i++)
{
j = index0[i];
svmul(mass2[j], fr.v[j], fr.v[j]);
svmul(qmol[j], fr.v[j], fr.v[j]);
rvec_inc(v0[nvfr], fr.v[j]);
}
fprintf(fcur, "%.3f\t%.6f\t%.6f\t%.6f\n", time[nfr], v0[nfr][XX], v0[nfr][YY], v0[nfr][ZZ]);
if (bACF || bINT)
{
/*if(mod(nvfr,nshift)==0){*/
if (nvfr%nshift == 0)
{
for (j = nvfr; j >= 0; j--)
{
if (bACF)
{
cacf[nvfr-j] += iprod(v0[nvfr], v0[j]);
}
if (bINT)
{
djc[nvfr-j] += iprod(mu[vfr[j]], v0[nvfr]);
}
}
vshfr++;
}
}
nvfr++;
}
volume = det(fr.box);
volume_av += volume;
rvec_inc(mja_tmp, mtrans[nfr]);
mjd += iprod(mu[nfr], mtrans[nfr]);
rvec_inc(mdvec, mu[nfr]);
mj2 += iprod(mtrans[nfr], mtrans[nfr]);
md2 += iprod(mu[nfr], mu[nfr]);
fprintf(fmj, "%.3f\t%8.5f\t%8.5f\t%8.5f\t%8.5f\t%8.5f\n", time[nfr], mtrans[nfr][XX], mtrans[nfr][YY], mtrans[nfr][ZZ], mj2/refr, norm(mja_tmp)/refr);
fprintf(fmd, "%.3f\t%8.5f\t%8.5f\t%8.5f\t%8.5f\t%8.5f\n", \
time[nfr], mu[nfr][XX], mu[nfr][YY], mu[nfr][ZZ], md2/refr, norm(mdvec)/refr);
nfr++;
}
while (read_next_frame(oenv, status, &fr));
gmx_rmpbc_done(gpbc);
volume_av /= refr;
prefactor = 1.0;
prefactor /= 3.0*EPSILON0*volume_av*BOLTZ*temp;
prefactorav = E_CHARGE*E_CHARGE;
prefactorav /= volume_av*BOLTZMANN*temp*NANO*6.0;
fprintf(stderr, "Prefactor fit E-H: 1 / 6.0*V*k_B*T: %g\n", prefactorav);
calc_mjdsp(fmjdsp, prefactorav, dsp2, time, nfr, xshfr);
/*
* Now we can average and calculate the correlation functions
*/
mj2 /= refr;
mjd /= refr;
md2 /= refr;
svmul(1.0/refr, mdvec, mdvec);
svmul(1.0/refr, mja_tmp, mja_tmp);
mdav2 = norm2(mdvec);
mj = norm2(mja_tmp);
mjdav = iprod(mdvec, mja_tmp);
printf("\n\nAverage translational dipole moment M_J [enm] after %d frames (|M|^2): %f %f %f (%f)\n", nfr, mja_tmp[XX], mja_tmp[YY], mja_tmp[ZZ], mj2);
printf("\n\nAverage molecular dipole moment M_D [enm] after %d frames (|M|^2): %f %f %f (%f)\n", nfr, mdvec[XX], mdvec[YY], mdvec[ZZ], md2);
if (v0 != NULL)
{
if (bINT)
{
printf("\nCalculating M_D - current correlation integral ... \n");
corint = calc_cacf(mcor, prefactorav/EPSI0, djc, time, nvfr, vfr, ie, nshift);
}
if (bACF)
{
printf("\nCalculating current autocorrelation ... \n");
sgk = calc_cacf(outf, prefactorav/PICO, cacf, time, nvfr, vfr, ie, nshift);
if (ie > ii)
{
snew(xfit, ie-ii+1);
snew(yfit, ie-ii+1);
for (i = ii; i <= ie; i++)
{
xfit[i-ii] = std::log(time[vfr[i]]);
rtmp = std::abs(cacf[i]);
yfit[i-ii] = std::log(rtmp);
}
lsq_y_ax_b(ie-ii, xfit, yfit, &sigma, &malt, &err, &rest);
malt = std::exp(malt);
sigma += 1.0;
malt *= prefactorav*2.0e12/sigma;
sfree(xfit);
sfree(yfit);
}
}
}
/* Calculation of the dielectric constant */
fprintf(stderr, "\n********************************************\n");
dk_s = calceps(prefactor, md2, mj2, mjd, eps_rf, FALSE);
fprintf(stderr, "\nAbsolute values:\n epsilon=%f\n", dk_s);
fprintf(stderr, " <M_D^2> , <M_J^2>, <(M_J*M_D)^2>: (%f, %f, %f)\n\n", md2, mj2, mjd);
fprintf(stderr, "********************************************\n");
dk_f = calceps(prefactor, md2-mdav2, mj2-mj, mjd-mjdav, eps_rf, FALSE);
fprintf(stderr, "\n\nFluctuations:\n epsilon=%f\n\n", dk_f);
fprintf(stderr, "\n deltaM_D , deltaM_J, deltaM_JD: (%f, %f, %f)\n", md2-mdav2, mj2-mj, mjd-mjdav);
fprintf(stderr, "\n********************************************\n");
if (bINT)
{
dk_d = calceps(prefactor, md2-mdav2, mj2-mj, corint, eps_rf, TRUE);
fprintf(stderr, "\nStatic dielectric constant using integral and fluctuations: %f\n", dk_d);
fprintf(stderr, "\n < M_JM_D > via integral: %.3f\n", -1.0*corint);
}
fprintf(stderr, "\n***************************************************");
fprintf(stderr, "\n\nAverage volume V=%f nm^3 at T=%f K\n", volume_av, temp);
fprintf(stderr, "and corresponding refactor 1.0 / 3.0*V*k_B*T*EPSILON_0: %f \n", prefactor);
if (bACF && (ii < nvfr))
{
fprintf(stderr, "Integral and integrated fit to the current acf yields at t=%f:\n", time[vfr[ii]]);
fprintf(stderr, "sigma=%8.3f (pure integral: %.3f)\n", sgk-malt*std::pow(time[vfr[ii]], sigma), sgk);
}
if (ei > bi)
{
fprintf(stderr, "\nStart fit at %f ps (%f).\n", time[bi], bfit);
fprintf(stderr, "End fit at %f ps (%f).\n\n", time[ei], efit);
snew(xfit, ei-bi+1);
snew(yfit, ei-bi+1);
for (i = bi; i <= ei; i++)
{
xfit[i-bi] = time[i];
yfit[i-bi] = dsp2[i];
}
lsq_y_ax_b(ei-bi, xfit, yfit, &sigma, &malt, &err, &rest);
sigma *= 1e12;
dk_d = calceps(prefactor, md2, 0.5*malt/prefactorav, corint, eps_rf, TRUE);
fprintf(stderr, "Einstein-Helfand fit to the MSD of the translational dipole moment yields:\n\n");
fprintf(stderr, "sigma=%.4f\n", sigma);
fprintf(stderr, "translational fraction of M^2: %.4f\n", 0.5*malt/prefactorav);
fprintf(stderr, "Dielectric constant using EH: %.4f\n", dk_d);
sfree(xfit);
sfree(yfit);
}
else
{
fprintf(stderr, "Too few points for a fit.\n");
}
if (v0 != NULL)
{
sfree(v0);
}
if (bACF)
{
sfree(cacf);
}
if (bINT)
{
sfree(djc);
}
sfree(time);
sfree(mjdsp);
sfree(mu);
}
int gmx_traj(int argc, char *argv[])
{
const char *desc[] = {
"[THISMODULE] plots coordinates, velocities, forces and/or the box.",
"With [TT]-com[tt] the coordinates, velocities and forces are",
"calculated for the center of mass of each group.",
"When [TT]-mol[tt] is set, the numbers in the index file are",
"interpreted as molecule numbers and the same procedure as with",
"[TT]-com[tt] is used for each molecule.[PAR]",
"Option [TT]-ot[tt] plots the temperature of each group,",
"provided velocities are present in the trajectory file.",
"No corrections are made for constrained degrees of freedom!",
"This implies [TT]-com[tt].[PAR]",
"Options [TT]-ekt[tt] and [TT]-ekr[tt] plot the translational and",
"rotational kinetic energy of each group,",
"provided velocities are present in the trajectory file.",
"This implies [TT]-com[tt].[PAR]",
"Options [TT]-cv[tt] and [TT]-cf[tt] write the average velocities",
"and average forces as temperature factors to a [REF].pdb[ref] file with",
"the average coordinates or the coordinates at [TT]-ctime[tt].",
"The temperature factors are scaled such that the maximum is 10.",
"The scaling can be changed with the option [TT]-scale[tt].",
"To get the velocities or forces of one",
"frame set both [TT]-b[tt] and [TT]-e[tt] to the time of",
"desired frame. When averaging over frames you might need to use",
"the [TT]-nojump[tt] option to obtain the correct average coordinates.",
"If you select either of these option the average force and velocity",
"for each atom are written to an [REF].xvg[ref] file as well",
"(specified with [TT]-av[tt] or [TT]-af[tt]).[PAR]",
"Option [TT]-vd[tt] computes a velocity distribution, i.e. the",
"norm of the vector is plotted. In addition in the same graph",
"the kinetic energy distribution is given."
};
static gmx_bool bMol = FALSE, bCom = FALSE, bPBC = TRUE, bNoJump = FALSE;
static gmx_bool bX = TRUE, bY = TRUE, bZ = TRUE, bNorm = FALSE, bFP = FALSE;
static int ngroups = 1;
static real ctime = -1, scale = 0, binwidth = 1;
t_pargs pa[] = {
{ "-com", FALSE, etBOOL, {&bCom},
"Plot data for the com of each group" },
{ "-pbc", FALSE, etBOOL, {&bPBC},
"Make molecules whole for COM" },
{ "-mol", FALSE, etBOOL, {&bMol},
"Index contains molecule numbers iso atom numbers" },
{ "-nojump", FALSE, etBOOL, {&bNoJump},
"Remove jumps of atoms across the box" },
{ "-x", FALSE, etBOOL, {&bX},
"Plot X-component" },
{ "-y", FALSE, etBOOL, {&bY},
"Plot Y-component" },
{ "-z", FALSE, etBOOL, {&bZ},
"Plot Z-component" },
{ "-ng", FALSE, etINT, {&ngroups},
"Number of groups to consider" },
{ "-len", FALSE, etBOOL, {&bNorm},
"Plot vector length" },
{ "-fp", FALSE, etBOOL, {&bFP},
"Full precision output" },
{ "-bin", FALSE, etREAL, {&binwidth},
"Binwidth for velocity histogram (nm/ps)" },
{ "-ctime", FALSE, etREAL, {&ctime},
"Use frame at this time for x in [TT]-cv[tt] and [TT]-cf[tt] instead of the average x" },
{ "-scale", FALSE, etREAL, {&scale},
"Scale factor for [REF].pdb[ref] output, 0 is autoscale" }
};
FILE *outx = NULL, *outv = NULL, *outf = NULL, *outb = NULL, *outt = NULL;
FILE *outekt = NULL, *outekr = NULL;
t_topology top;
int ePBC;
real *mass, time;
const char *indexfn;
t_trxframe fr, frout;
int flags, nvhisto = 0, *vhisto = NULL;
rvec *xtop, *xp = NULL;
rvec *sumx = NULL, *sumv = NULL, *sumf = NULL;
matrix topbox;
t_trxstatus *status;
t_trxstatus *status_out = NULL;
gmx_rmpbc_t gpbc = NULL;
int i, j;
int nr_xfr, nr_vfr, nr_ffr;
char **grpname;
int *isize0, *isize;
int **index0, **index;
int *atndx;
t_block *mols;
gmx_bool bTop, bOX, bOXT, bOV, bOF, bOB, bOT, bEKT, bEKR, bCV, bCF;
gmx_bool bDim[4], bDum[4], bVD;
char sffmt[STRLEN], sffmt6[STRLEN];
const char *box_leg[6] = { "XX", "YY", "ZZ", "YX", "ZX", "ZY" };
gmx_output_env_t *oenv;
t_filenm fnm[] = {
{ efTRX, "-f", NULL, ffREAD },
{ efTPS, NULL, NULL, ffREAD },
{ efNDX, NULL, NULL, ffOPTRD },
{ efXVG, "-ox", "coord", ffOPTWR },
{ efTRX, "-oxt", "coord", ffOPTWR },
{ efXVG, "-ov", "veloc", ffOPTWR },
{ efXVG, "-of", "force", ffOPTWR },
{ efXVG, "-ob", "box", ffOPTWR },
{ efXVG, "-ot", "temp", ffOPTWR },
{ efXVG, "-ekt", "ektrans", ffOPTWR },
{ efXVG, "-ekr", "ekrot", ffOPTWR },
{ efXVG, "-vd", "veldist", ffOPTWR },
{ efPDB, "-cv", "veloc", ffOPTWR },
{ efPDB, "-cf", "force", ffOPTWR },
{ efXVG, "-av", "all_veloc", ffOPTWR },
{ efXVG, "-af", "all_force", ffOPTWR }
};
#define NFILE asize(fnm)
if (!parse_common_args(&argc, argv,
PCA_CAN_TIME | PCA_TIME_UNIT | PCA_CAN_VIEW,
NFILE, fnm, asize(pa), pa, asize(desc), desc, 0, NULL, &oenv))
{
return 0;
}
if (bMol)
{
fprintf(stderr, "Interpreting indexfile entries as molecules.\n"
"Using center of mass.\n");
}
bOX = opt2bSet("-ox", NFILE, fnm);
bOXT = opt2bSet("-oxt", NFILE, fnm);
bOV = opt2bSet("-ov", NFILE, fnm);
bOF = opt2bSet("-of", NFILE, fnm);
bOB = opt2bSet("-ob", NFILE, fnm);
bOT = opt2bSet("-ot", NFILE, fnm);
bEKT = opt2bSet("-ekt", NFILE, fnm);
bEKR = opt2bSet("-ekr", NFILE, fnm);
bCV = opt2bSet("-cv", NFILE, fnm) || opt2bSet("-av", NFILE, fnm);
bCF = opt2bSet("-cf", NFILE, fnm) || opt2bSet("-af", NFILE, fnm);
bVD = opt2bSet("-vd", NFILE, fnm) || opt2parg_bSet("-bin", asize(pa), pa);
if (bMol || bOT || bEKT || bEKR)
{
bCom = TRUE;
}
bDim[XX] = bX;
bDim[YY] = bY;
bDim[ZZ] = bZ;
bDim[DIM] = bNorm;
if (bFP)
{
sprintf(sffmt, "\t%s", gmx_real_fullprecision_pfmt);
}
else
{
sprintf(sffmt, "\t%%g");
}
sprintf(sffmt6, "%s%s%s%s%s%s", sffmt, sffmt, sffmt, sffmt, sffmt, sffmt);
bTop = read_tps_conf(ftp2fn(efTPS, NFILE, fnm), &top, &ePBC,
&xtop, NULL, topbox,
bCom && (bOX || bOXT || bOV || bOT || bEKT || bEKR));
sfree(xtop);
if ((bMol || bCV || bCF) && !bTop)
{
gmx_fatal(FARGS, "Need a run input file for option -mol, -cv or -cf");
}
if (bMol)
{
indexfn = ftp2fn(efNDX, NFILE, fnm);
}
else
{
indexfn = ftp2fn_null(efNDX, NFILE, fnm);
}
if (!(bCom && !bMol))
{
ngroups = 1;
}
snew(grpname, ngroups);
snew(isize0, ngroups);
snew(index0, ngroups);
get_index(&(top.atoms), indexfn, ngroups, isize0, index0, grpname);
if (bMol)
{
mols = &(top.mols);
atndx = mols->index;
ngroups = isize0[0];
snew(isize, ngroups);
snew(index, ngroups);
for (i = 0; i < ngroups; i++)
{
if (index0[0][i] < 0 || index0[0][i] >= mols->nr)
{
gmx_fatal(FARGS, "Molecule index (%d) is out of range (%d-%d)",
index0[0][i]+1, 1, mols->nr);
}
isize[i] = atndx[index0[0][i]+1] - atndx[index0[0][i]];
snew(index[i], isize[i]);
for (j = 0; j < isize[i]; j++)
{
index[i][j] = atndx[index0[0][i]] + j;
}
}
}
else
{
isize = isize0;
index = index0;
}
if (bCom)
{
snew(mass, top.atoms.nr);
for (i = 0; i < top.atoms.nr; i++)
{
mass[i] = top.atoms.atom[i].m;
}
}
else
{
mass = NULL;
}
flags = 0;
if (bOX)
{
flags = flags | TRX_READ_X;
outx = xvgropen(opt2fn("-ox", NFILE, fnm),
bCom ? "Center of mass" : "Coordinate",
output_env_get_xvgr_tlabel(oenv), "Coordinate (nm)", oenv);
make_legend(outx, ngroups, isize0[0], index0[0], grpname, bCom, bMol, bDim, oenv);
}
if (bOXT)
{
flags = flags | TRX_READ_X;
status_out = open_trx(opt2fn("-oxt", NFILE, fnm), "w");
}
if (bOV)
{
flags = flags | TRX_READ_V;
outv = xvgropen(opt2fn("-ov", NFILE, fnm),
bCom ? "Center of mass velocity" : "Velocity",
output_env_get_xvgr_tlabel(oenv), "Velocity (nm/ps)", oenv);
make_legend(outv, ngroups, isize0[0], index0[0], grpname, bCom, bMol, bDim, oenv);
}
if (bOF)
{
flags = flags | TRX_READ_F;
outf = xvgropen(opt2fn("-of", NFILE, fnm), "Force",
output_env_get_xvgr_tlabel(oenv), "Force (kJ mol\\S-1\\N nm\\S-1\\N)",
oenv);
make_legend(outf, ngroups, isize0[0], index0[0], grpname, bCom, bMol, bDim, oenv);
}
if (bOB)
{
outb = xvgropen(opt2fn("-ob", NFILE, fnm), "Box vector elements",
output_env_get_xvgr_tlabel(oenv), "(nm)", oenv);
xvgr_legend(outb, 6, box_leg, oenv);
}
if (bOT)
{
bDum[XX] = FALSE;
bDum[YY] = FALSE;
bDum[ZZ] = FALSE;
bDum[DIM] = TRUE;
flags = flags | TRX_READ_V;
outt = xvgropen(opt2fn("-ot", NFILE, fnm), "Temperature",
output_env_get_xvgr_tlabel(oenv), "(K)", oenv);
make_legend(outt, ngroups, isize[0], index[0], grpname, bCom, bMol, bDum, oenv);
}
if (bEKT)
{
bDum[XX] = FALSE;
bDum[YY] = FALSE;
bDum[ZZ] = FALSE;
bDum[DIM] = TRUE;
flags = flags | TRX_READ_V;
outekt = xvgropen(opt2fn("-ekt", NFILE, fnm), "Center of mass translation",
output_env_get_xvgr_tlabel(oenv), "Energy (kJ mol\\S-1\\N)", oenv);
make_legend(outekt, ngroups, isize[0], index[0], grpname, bCom, bMol, bDum, oenv);
}
if (bEKR)
{
bDum[XX] = FALSE;
bDum[YY] = FALSE;
bDum[ZZ] = FALSE;
bDum[DIM] = TRUE;
flags = flags | TRX_READ_X | TRX_READ_V;
outekr = xvgropen(opt2fn("-ekr", NFILE, fnm), "Center of mass rotation",
output_env_get_xvgr_tlabel(oenv), "Energy (kJ mol\\S-1\\N)", oenv);
make_legend(outekr, ngroups, isize[0], index[0], grpname, bCom, bMol, bDum, oenv);
}
if (bVD)
{
flags = flags | TRX_READ_V;
}
if (bCV)
{
flags = flags | TRX_READ_X | TRX_READ_V;
}
if (bCF)
{
flags = flags | TRX_READ_X | TRX_READ_F;
}
if ((flags == 0) && !bOB)
{
fprintf(stderr, "Please select one or more output file options\n");
exit(0);
}
read_first_frame(oenv, &status, ftp2fn(efTRX, NFILE, fnm), &fr, flags);
if ((bOV || bOF) && fn2ftp(ftp2fn(efTRX, NFILE, fnm)) == efXTC)
{
gmx_fatal(FARGS, "Cannot extract velocities or forces since your input XTC file does not contain them.");
}
if (bCV || bCF)
{
snew(sumx, fr.natoms);
}
if (bCV)
{
snew(sumv, fr.natoms);
}
if (bCF)
{
snew(sumf, fr.natoms);
}
nr_xfr = 0;
nr_vfr = 0;
nr_ffr = 0;
if (bCom && bPBC)
{
gpbc = gmx_rmpbc_init(&top.idef, ePBC, fr.natoms);
}
do
{
time = output_env_conv_time(oenv, fr.time);
if (fr.bX && bNoJump && fr.bBox)
{
if (xp)
{
remove_jump(fr.box, fr.natoms, xp, fr.x);
}
else
{
snew(xp, fr.natoms);
}
for (i = 0; i < fr.natoms; i++)
{
copy_rvec(fr.x[i], xp[i]);
}
}
if (fr.bX && bCom && bPBC)
{
gmx_rmpbc_trxfr(gpbc, &fr);
}
if (bVD && fr.bV)
{
update_histo(isize[0], index[0], fr.v, &nvhisto, &vhisto, binwidth);
}
if (bOX && fr.bX)
{
print_data(outx, time, fr.x, mass, bCom, ngroups, isize, index, bDim, sffmt);
}
if (bOXT && fr.bX)
{
frout = fr;
if (!frout.bAtoms)
{
frout.atoms = &top.atoms;
frout.bAtoms = TRUE;
}
write_trx_x(status_out, &frout, mass, bCom, ngroups, isize, index);
}
if (bOV && fr.bV)
{
print_data(outv, time, fr.v, mass, bCom, ngroups, isize, index, bDim, sffmt);
}
if (bOF && fr.bF)
{
print_data(outf, time, fr.f, NULL, bCom, ngroups, isize, index, bDim, sffmt);
}
if (bOB && fr.bBox)
{
fprintf(outb, "\t%g", fr.time);
fprintf(outb, sffmt6,
fr.box[XX][XX], fr.box[YY][YY], fr.box[ZZ][ZZ],
fr.box[YY][XX], fr.box[ZZ][XX], fr.box[ZZ][YY]);
fprintf(outb, "\n");
}
if (bOT && fr.bV)
{
fprintf(outt, " %g", time);
for (i = 0; i < ngroups; i++)
{
fprintf(outt, sffmt, temp(fr.v, mass, isize[i], index[i]));
}
fprintf(outt, "\n");
}
if (bEKT && fr.bV)
{
fprintf(outekt, " %g", time);
for (i = 0; i < ngroups; i++)
{
fprintf(outekt, sffmt, ektrans(fr.v, mass, isize[i], index[i]));
}
fprintf(outekt, "\n");
}
if (bEKR && fr.bX && fr.bV)
{
fprintf(outekr, " %g", time);
for (i = 0; i < ngroups; i++)
{
fprintf(outekr, sffmt, ekrot(fr.x, fr.v, mass, isize[i], index[i]));
}
fprintf(outekr, "\n");
}
if ((bCV || bCF) && fr.bX &&
(ctime < 0 || (fr.time >= ctime*0.999999 &&
fr.time <= ctime*1.000001)))
{
for (i = 0; i < fr.natoms; i++)
{
rvec_inc(sumx[i], fr.x[i]);
}
nr_xfr++;
}
if (bCV && fr.bV)
{
for (i = 0; i < fr.natoms; i++)
{
rvec_inc(sumv[i], fr.v[i]);
}
nr_vfr++;
}
if (bCF && fr.bF)
{
for (i = 0; i < fr.natoms; i++)
{
rvec_inc(sumf[i], fr.f[i]);
}
nr_ffr++;
}
}
while (read_next_frame(oenv, status, &fr));
if (gpbc != NULL)
{
gmx_rmpbc_done(gpbc);
}
/* clean up a bit */
close_trj(status);
if (bOX)
{
xvgrclose(outx);
}
if (bOXT)
{
close_trx(status_out);
}
if (bOV)
{
xvgrclose(outv);
}
if (bOF)
{
xvgrclose(outf);
}
if (bOB)
{
xvgrclose(outb);
}
if (bOT)
{
xvgrclose(outt);
}
if (bEKT)
{
xvgrclose(outekt);
}
if (bEKR)
{
xvgrclose(outekr);
}
if (bVD)
{
print_histo(opt2fn("-vd", NFILE, fnm), nvhisto, vhisto, binwidth, oenv);
}
if (bCV || bCF)
{
if (nr_xfr > 1)
{
if (ePBC != epbcNONE && !bNoJump)
{
fprintf(stderr, "\nWARNING: More than one frame was used for option -cv or -cf\n"
"If atoms jump across the box you should use the -nojump or -ctime option\n\n");
}
for (i = 0; i < isize[0]; i++)
{
svmul(1.0/nr_xfr, sumx[index[0][i]], sumx[index[0][i]]);
}
}
else if (nr_xfr == 0)
{
fprintf(stderr, "\nWARNING: No coordinate frames found for option -cv or -cf\n\n");
}
}
if (bCV)
{
write_pdb_bfac(opt2fn("-cv", NFILE, fnm),
opt2fn("-av", NFILE, fnm), "average velocity", &(top.atoms),
ePBC, topbox, isize[0], index[0], nr_xfr, sumx,
nr_vfr, sumv, bDim, scale, oenv);
}
if (bCF)
{
write_pdb_bfac(opt2fn("-cf", NFILE, fnm),
opt2fn("-af", NFILE, fnm), "average force", &(top.atoms),
ePBC, topbox, isize[0], index[0], nr_xfr, sumx,
nr_ffr, sumf, bDim, scale, oenv);
}
/* view it */
view_all(oenv, NFILE, fnm);
return 0;
}
int gmx_spatial(int argc, char *argv[])
{
const char *desc[] = {
"[THISMODULE] calculates the spatial distribution function and",
"outputs it in a form that can be read by VMD as Gaussian98 cube format.",
"For a system of 32,000 atoms and a 50 ns trajectory, the SDF can be generated",
"in about 30 minutes, with most of the time dedicated to the two runs through",
"[TT]trjconv[tt] that are required to center everything properly.",
"This also takes a whole bunch of space (3 copies of the trajectory file).",
"Still, the pictures are pretty and very informative when the fitted selection is properly made.",
"3-4 atoms in a widely mobile group (like a free amino acid in solution) works",
"well, or select the protein backbone in a stable folded structure to get the SDF",
"of solvent and look at the time-averaged solvation shell.",
"It is also possible using this program to generate the SDF based on some arbitrary",
"Cartesian coordinate. To do that, simply omit the preliminary [gmx-trjconv] steps.",
"",
"Usage:",
"",
"1. Use [gmx-make_ndx] to create a group containing the atoms around which you want the SDF",
"2. [TT]gmx trjconv -s a.tpr -f a.tng -o b.tng -boxcenter tric -ur compact -pbc none[tt]",
"3. [TT]gmx trjconv -s a.tpr -f b.tng -o c.tng -fit rot+trans[tt]",
"4. run [THISMODULE] on the [TT]c.tng[tt] output of step #3.",
"5. Load [TT]grid.cube[tt] into VMD and view as an isosurface.",
"",
"[BB]Note[bb] that systems such as micelles will require [TT]gmx trjconv -pbc cluster[tt] between steps 1 and 2.",
"",
"Warnings",
"^^^^^^^^",
"",
"The SDF will be generated for a cube that contains all bins that have some non-zero occupancy.",
"However, the preparatory [TT]-fit rot+trans[tt] option to [gmx-trjconv] implies that your system will be rotating",
"and translating in space (in order that the selected group does not). Therefore the values that are",
"returned will only be valid for some region around your central group/coordinate that has full overlap",
"with system volume throughout the entire translated/rotated system over the course of the trajectory.",
"It is up to the user to ensure that this is the case.",
"",
"Risky options",
"^^^^^^^^^^^^^",
"",
"To reduce the amount of space and time required, you can output only the coords",
"that are going to be used in the first and subsequent run through [gmx-trjconv].",
"However, be sure to set the [TT]-nab[tt] option to a sufficiently high value since",
"memory is allocated for cube bins based on the initial coordinates and the [TT]-nab[tt]",
"option value."
};
const char *bugs[] = {
"When the allocated memory is not large enough, a segmentation fault may occur. This is usually detected "
"and the program is halted prior to the fault while displaying a warning message suggesting the use of the [TT]-nab[tt] (Number of Additional Bins) "
"option. However, the program does not detect all such events. If you encounter a segmentation fault, run it again "
"with an increased [TT]-nab[tt] value."
};
static gmx_bool bPBC = FALSE;
static int iIGNOREOUTER = -1; /*Positive values may help if the surface is spikey */
static gmx_bool bCUTDOWN = TRUE;
static real rBINWIDTH = 0.05; /* nm */
static gmx_bool bCALCDIV = TRUE;
static int iNAB = 4;
t_pargs pa[] = {
{ "-pbc", FALSE, etBOOL, {&bPBC},
"Use periodic boundary conditions for computing distances" },
{ "-div", FALSE, etBOOL, {&bCALCDIV},
"Calculate and apply the divisor for bin occupancies based on atoms/minimal cube size. Set as TRUE for visualization and as FALSE ([TT]-nodiv[tt]) to get accurate counts per frame" },
{ "-ign", FALSE, etINT, {&iIGNOREOUTER},
"Do not display this number of outer cubes (positive values may reduce boundary speckles; -1 ensures outer surface is visible)" },
/* { "-cut", bCUTDOWN, etBOOL, {&bCUTDOWN},*/
/* "Display a total cube that is of minimal size" }, */
{ "-bin", FALSE, etREAL, {&rBINWIDTH},
"Width of the bins (nm)" },
{ "-nab", FALSE, etINT, {&iNAB},
"Number of additional bins to ensure proper memory allocation" }
};
double MINBIN[3];
double MAXBIN[3];
t_topology top;
int ePBC;
t_trxframe fr;
rvec *xtop;
matrix box, box_pbc;
t_trxstatus *status;
int flags = TRX_READ_X;
t_pbc pbc;
t_atoms *atoms;
int natoms;
char *grpnm, *grpnmp;
int *index, *indexp;
int i, nidx, nidxp;
int v;
int j, k;
int ***bin = nullptr;
int nbin[3];
FILE *flp;
int x, y, z, minx, miny, minz, maxx, maxy, maxz;
int numfr, numcu;
int tot, maxval, minval;
double norm;
gmx_output_env_t *oenv;
gmx_rmpbc_t gpbc = nullptr;
t_filenm fnm[] = {
{ efTPS, nullptr, nullptr, ffREAD }, /* this is for the topology */
{ efTRX, "-f", nullptr, ffREAD }, /* and this for the trajectory */
{ efNDX, nullptr, nullptr, ffOPTRD }
};
#define NFILE asize(fnm)
/* This is the routine responsible for adding default options,
* calling the X/motif interface, etc. */
if (!parse_common_args(&argc, argv, PCA_CAN_TIME | PCA_CAN_VIEW,
NFILE, fnm, asize(pa), pa, asize(desc), desc, asize(bugs), bugs, &oenv))
{
return 0;
}
read_tps_conf(ftp2fn(efTPS, NFILE, fnm), &top, &ePBC, &xtop, nullptr, box, TRUE);
sfree(xtop);
atoms = &(top.atoms);
printf("Select group to generate SDF:\n");
get_index(atoms, ftp2fn_null(efNDX, NFILE, fnm), 1, &nidx, &index, &grpnm);
printf("Select group to output coords (e.g. solute):\n");
get_index(atoms, ftp2fn_null(efNDX, NFILE, fnm), 1, &nidxp, &indexp, &grpnmp);
/* The first time we read data is a little special */
read_first_frame(oenv, &status, ftp2fn(efTRX, NFILE, fnm), &fr, flags);
natoms = fr.natoms;
/* Memory Allocation */
MINBIN[XX] = MAXBIN[XX] = fr.x[0][XX];
MINBIN[YY] = MAXBIN[YY] = fr.x[0][YY];
MINBIN[ZZ] = MAXBIN[ZZ] = fr.x[0][ZZ];
for (i = 1; i < top.atoms.nr; ++i)
{
if (fr.x[i][XX] < MINBIN[XX])
{
MINBIN[XX] = fr.x[i][XX];
}
if (fr.x[i][XX] > MAXBIN[XX])
{
MAXBIN[XX] = fr.x[i][XX];
}
if (fr.x[i][YY] < MINBIN[YY])
{
MINBIN[YY] = fr.x[i][YY];
}
if (fr.x[i][YY] > MAXBIN[YY])
{
MAXBIN[YY] = fr.x[i][YY];
}
if (fr.x[i][ZZ] < MINBIN[ZZ])
{
MINBIN[ZZ] = fr.x[i][ZZ];
}
if (fr.x[i][ZZ] > MAXBIN[ZZ])
{
MAXBIN[ZZ] = fr.x[i][ZZ];
}
}
for (i = ZZ; i >= XX; --i)
{
MAXBIN[i] = (std::ceil((MAXBIN[i]-MINBIN[i])/rBINWIDTH)+iNAB)*rBINWIDTH+MINBIN[i];
MINBIN[i] -= iNAB*rBINWIDTH;
nbin[i] = static_cast<int>(std::ceil((MAXBIN[i]-MINBIN[i])/rBINWIDTH));
}
snew(bin, nbin[XX]);
for (i = 0; i < nbin[XX]; ++i)
{
snew(bin[i], nbin[YY]);
for (j = 0; j < nbin[YY]; ++j)
{
snew(bin[i][j], nbin[ZZ]);
}
}
copy_mat(box, box_pbc);
numfr = 0;
minx = miny = minz = 999;
maxx = maxy = maxz = 0;
if (bPBC)
{
gpbc = gmx_rmpbc_init(&top.idef, ePBC, natoms);
}
/* This is the main loop over frames */
do
{
/* Must init pbc every step because of pressure coupling */
copy_mat(box, box_pbc);
if (bPBC)
{
gmx_rmpbc_trxfr(gpbc, &fr);
set_pbc(&pbc, ePBC, box_pbc);
}
for (i = 0; i < nidx; i++)
{
if (fr.x[index[i]][XX] < MINBIN[XX] || fr.x[index[i]][XX] > MAXBIN[XX] ||
fr.x[index[i]][YY] < MINBIN[YY] || fr.x[index[i]][YY] > MAXBIN[YY] ||
fr.x[index[i]][ZZ] < MINBIN[ZZ] || fr.x[index[i]][ZZ] > MAXBIN[ZZ])
{
printf("There was an item outside of the allocated memory. Increase the value given with the -nab option.\n");
printf("Memory was allocated for [%f,%f,%f]\tto\t[%f,%f,%f]\n", MINBIN[XX], MINBIN[YY], MINBIN[ZZ], MAXBIN[XX], MAXBIN[YY], MAXBIN[ZZ]);
printf("Memory was required for [%f,%f,%f]\n", fr.x[index[i]][XX], fr.x[index[i]][YY], fr.x[index[i]][ZZ]);
exit(1);
}
x = static_cast<int>(std::ceil((fr.x[index[i]][XX]-MINBIN[XX])/rBINWIDTH));
y = static_cast<int>(std::ceil((fr.x[index[i]][YY]-MINBIN[YY])/rBINWIDTH));
z = static_cast<int>(std::ceil((fr.x[index[i]][ZZ]-MINBIN[ZZ])/rBINWIDTH));
++bin[x][y][z];
if (x < minx)
{
minx = x;
}
if (x > maxx)
{
maxx = x;
}
if (y < miny)
{
miny = y;
}
if (y > maxy)
{
maxy = y;
}
if (z < minz)
{
minz = z;
}
if (z > maxz)
{
maxz = z;
}
}
numfr++;
/* printf("%f\t%f\t%f\n",box[XX][XX],box[YY][YY],box[ZZ][ZZ]); */
}
while (read_next_frame(oenv, status, &fr));
if (bPBC)
{
gmx_rmpbc_done(gpbc);
}
if (!bCUTDOWN)
{
minx = miny = minz = 0;
maxx = nbin[XX];
maxy = nbin[YY];
maxz = nbin[ZZ];
}
/* OUTPUT */
flp = gmx_ffopen("grid.cube", "w");
fprintf(flp, "Spatial Distribution Function\n");
fprintf(flp, "test\n");
fprintf(flp, "%5d%12.6f%12.6f%12.6f\n", nidxp, (MINBIN[XX]+(minx+iIGNOREOUTER)*rBINWIDTH)*10./bohr, (MINBIN[YY]+(miny+iIGNOREOUTER)*rBINWIDTH)*10./bohr, (MINBIN[ZZ]+(minz+iIGNOREOUTER)*rBINWIDTH)*10./bohr);
fprintf(flp, "%5d%12.6f%12.6f%12.6f\n", maxx-minx+1-(2*iIGNOREOUTER), rBINWIDTH*10./bohr, 0., 0.);
fprintf(flp, "%5d%12.6f%12.6f%12.6f\n", maxy-miny+1-(2*iIGNOREOUTER), 0., rBINWIDTH*10./bohr, 0.);
fprintf(flp, "%5d%12.6f%12.6f%12.6f\n", maxz-minz+1-(2*iIGNOREOUTER), 0., 0., rBINWIDTH*10./bohr);
for (i = 0; i < nidxp; i++)
{
v = 2;
if (*(top.atoms.atomname[indexp[i]][0]) == 'C')
{
v = 6;
}
if (*(top.atoms.atomname[indexp[i]][0]) == 'N')
{
v = 7;
}
if (*(top.atoms.atomname[indexp[i]][0]) == 'O')
{
v = 8;
}
if (*(top.atoms.atomname[indexp[i]][0]) == 'H')
{
v = 1;
}
if (*(top.atoms.atomname[indexp[i]][0]) == 'S')
{
v = 16;
}
fprintf(flp, "%5d%12.6f%12.6f%12.6f%12.6f\n", v, 0., fr.x[indexp[i]][XX]*10.0/bohr, fr.x[indexp[i]][YY]*10.0/bohr, fr.x[indexp[i]][ZZ]*10.0/bohr);
}
tot = 0;
for (k = 0; k < nbin[XX]; k++)
{
if (!(k < minx || k > maxx))
{
continue;
}
for (j = 0; j < nbin[YY]; j++)
{
if (!(j < miny || j > maxy))
{
continue;
}
for (i = 0; i < nbin[ZZ]; i++)
{
if (!(i < minz || i > maxz))
{
continue;
}
if (bin[k][j][i] != 0)
{
printf("A bin was not empty when it should have been empty. Programming error.\n");
printf("bin[%d][%d][%d] was = %d\n", k, j, i, bin[k][j][i]);
exit(1);
}
}
}
}
minval = 999;
maxval = 0;
for (k = 0; k < nbin[XX]; k++)
{
if (k < minx+iIGNOREOUTER || k > maxx-iIGNOREOUTER)
{
continue;
}
for (j = 0; j < nbin[YY]; j++)
{
if (j < miny+iIGNOREOUTER || j > maxy-iIGNOREOUTER)
{
continue;
}
for (i = 0; i < nbin[ZZ]; i++)
{
if (i < minz+iIGNOREOUTER || i > maxz-iIGNOREOUTER)
{
continue;
}
tot += bin[k][j][i];
if (bin[k][j][i] > maxval)
{
maxval = bin[k][j][i];
}
if (bin[k][j][i] < minval)
{
minval = bin[k][j][i];
}
}
}
}
numcu = (maxx-minx+1-(2*iIGNOREOUTER))*(maxy-miny+1-(2*iIGNOREOUTER))*(maxz-minz+1-(2*iIGNOREOUTER));
if (bCALCDIV)
{
norm = static_cast<double>(numcu*numfr)/tot;
}
else
{
norm = 1.0;
}
for (k = 0; k < nbin[XX]; k++)
{
if (k < minx+iIGNOREOUTER || k > maxx-iIGNOREOUTER)
{
continue;
}
for (j = 0; j < nbin[YY]; j++)
{
if (j < miny+iIGNOREOUTER || j > maxy-iIGNOREOUTER)
{
continue;
}
for (i = 0; i < nbin[ZZ]; i++)
{
if (i < minz+iIGNOREOUTER || i > maxz-iIGNOREOUTER)
{
continue;
}
fprintf(flp, "%12.6f ", static_cast<double>(norm*bin[k][j][i])/numfr);
}
fprintf(flp, "\n");
}
fprintf(flp, "\n");
}
gmx_ffclose(flp);
if (bCALCDIV)
{
printf("Counts per frame in all %d cubes divided by %le\n", numcu, 1.0/norm);
printf("Normalized data: average %le, min %le, max %le\n", 1.0, minval*norm/numfr, maxval*norm/numfr);
}
else
{
printf("grid.cube contains counts per frame in all %d cubes\n", numcu);
printf("Raw data: average %le, min %le, max %le\n", 1.0/norm, static_cast<double>(minval)/numfr, static_cast<double>(maxval)/numfr);
}
return 0;
}
