void get_pdb_atomnumber(t_atoms *atoms, gmx_atomprop_t aps)
{
int i, atomnumber, len;
size_t k;
char anm[6], anm_copy[6], *ptr;
char nc = '\0';
real eval;
if (!atoms->pdbinfo)
{
gmx_incons("Trying to deduce atomnumbers when no pdb information is present");
}
for (i = 0; (i < atoms->nr); i++)
{
strcpy(anm, atoms->pdbinfo[i].atomnm);
strcpy(anm_copy, atoms->pdbinfo[i].atomnm);
len = strlen(anm);
atomnumber = NOTSET;
if ((anm[0] != ' ') && ((len <= 2) || ((len > 2) && !isdigit(anm[2]))))
{
anm_copy[2] = nc;
if (gmx_atomprop_query(aps, epropElement, "???", anm_copy, &eval))
{
atomnumber = gmx_nint(eval);
}
else
{
anm_copy[1] = nc;
if (gmx_atomprop_query(aps, epropElement, "???", anm_copy, &eval))
{
atomnumber = gmx_nint(eval);
}
}
}
if (atomnumber == NOTSET)
{
k = 0;
while ((k < strlen(anm)) && (isspace(anm[k]) || isdigit(anm[k])))
{
k++;
}
anm_copy[0] = anm[k];
anm_copy[1] = nc;
if (gmx_atomprop_query(aps, epropElement, "???", anm_copy, &eval))
{
atomnumber = gmx_nint(eval);
}
}
atoms->atom[i].atomnumber = atomnumber;
ptr = gmx_atomprop_element(aps, atomnumber);
strncpy(atoms->atom[i].elem, ptr == NULL ? "" : ptr, 4);
if (debug)
{
fprintf(debug, "Atomnumber for atom '%s' is %d\n", anm, atomnumber);
}
}
}
void write_xpm_data(FILE *out, int n_x, int n_y, real **matrix,
real lo, real hi, int nlevels)
{
int i,j,c;
real invlevel;
invlevel=(nlevels-1)/(hi-lo);
for(j=n_y-1; (j>=0); j--) {
if(j%(1+n_y/100)==0)
fprintf(stderr,"%3d%%\b\b\b\b",(100*(n_y-j))/n_y);
fprintf(out,"\"");
for(i=0; (i<n_x); i++) {
c=gmx_nint((matrix[i][j]-lo)*invlevel);
if (c<0) c=0;
if (c>=nlevels) c=nlevels-1;
if (nlevels <= NMAP)
fprintf(out,"%c",mapper[c]);
else
fprintf(out,"%c%c",mapper[c % NMAP],mapper[c / NMAP]);
}
if (j > 0)
fprintf(out,"\",\n");
else
fprintf(out,"\"\n");
}
}
gmx_bool is_int(double x)
{
const double tol = 1e-4;
int ix;
if (x < 0)
x=-x;
ix=gmx_nint(x);
return (fabs(x-ix) < tol);
}
int gmx_atomprop_atomnumber(gmx_atomprop_t aps,const char *elem)
{
gmx_atomprop *ap = (gmx_atomprop*) aps;
int i;
set_prop(aps,epropElement);
for(i=0; (i<ap->prop[epropElement].nprop); i++) {
if (gmx_strcasecmp(ap->prop[epropElement].atomnm[i],elem) == 0) {
return gmx_nint(ap->prop[epropElement].value[i]);
}
}
return NOTSET;
}
char *gmx_atomprop_element(gmx_atomprop_t aps,int atomnumber)
{
gmx_atomprop *ap = (gmx_atomprop*) aps;
int i;
set_prop(aps,epropElement);
for(i=0; (i<ap->prop[epropElement].nprop); i++) {
if (gmx_nint(ap->prop[epropElement].value[i]) == atomnumber) {
return ap->prop[epropElement].atomnm[i];
}
}
return NULL;
}
void get_pdb_atomnumber(t_atoms *atoms,gmx_atomprop_t aps)
{
int i,k,atomnumber;
char anm[6],anm_copy[6];
char nc='\0';
real eval;
if (!atoms->pdbinfo) {
gmx_incons("Trying to deduce atomnumbers when no pdb information is present");
}
for(i=0; (i<atoms->nr); i++) {
strcpy(anm,atoms->pdbinfo[i].atomnm);
strcpy(anm_copy,atoms->pdbinfo[i].atomnm);
atomnumber = NOTSET;
if (anm[0] != ' ') {
anm_copy[2] = nc;
if (gmx_atomprop_query(aps,epropElement,"???",anm_copy,&eval))
atomnumber = gmx_nint(eval);
else {
anm_copy[1] = nc;
if (gmx_atomprop_query(aps,epropElement,"???",anm_copy,&eval))
atomnumber = gmx_nint(eval);
}
}
if (atomnumber == NOTSET) {
k=0;
while ((k < strlen(anm)) && (isspace(anm[k]) || isdigit(anm[k])))
k++;
anm_copy[0] = anm[k];
anm_copy[1] = nc;
if (gmx_atomprop_query(aps,epropElement,"???",anm_copy,&eval))
atomnumber = gmx_nint(eval);
}
atoms->atom[i].atomnumber = atomnumber;
if (debug)
fprintf(debug,"Atomnumber for atom '%s' is %d\n",anm,atomnumber);
}
}
void write_xpm_data3(FILE *out,int n_x,int n_y,real **matrix,
real lo,real mid,real hi,int nlevels)
{
int i,j,c=0,nmid;
real invlev_lo,invlev_hi;
nmid = calc_nmid(nlevels,lo,mid,hi);
invlev_hi=(nlevels-1-nmid)/(hi-mid);
invlev_lo=(nmid)/(mid-lo);
for(j=n_y-1; (j>=0); j--) {
if(j%(1+n_y/100)==0)
fprintf(stderr,"%3d%%\b\b\b\b",(100*(n_y-j))/n_y);
fprintf(out,"\"");
for(i=0; (i<n_x); i++) {
if (matrix[i][j] >= mid)
c=nmid+gmx_nint((matrix[i][j]-mid)*invlev_hi);
else if (matrix[i][j] >= lo)
c=gmx_nint((matrix[i][j]-lo)*invlev_lo);
else
c = 0;
if (c<0)
c=0;
if (c>=nlevels)
c=nlevels-1;
if (nlevels <= NMAP)
fprintf(out,"%c",mapper[c]);
else
fprintf(out,"%c%c",mapper[c % NMAP],mapper[c / NMAP]);
}
if (j > 0)
fprintf(out,"\",\n");
else
fprintf(out,"\"\n");
}
}
static void add2gkr(t_gkrbin *gb,real r,real cosa,real phi)
{
int cy,index = gmx_nint(r/gb->spacing);
real alpha;
if (index < gb->nelem) {
gb->elem[index] += cosa;
gb->count[index] ++;
}
if (index < gb->nx) {
alpha = acos(cosa);
if (gb->bPhi)
cy = (M_PI+phi)*gb->ny/(2*M_PI);
else
cy = (alpha*gb->ny)/M_PI;/*((1+cosa)*0.5*(gb->ny));*/
cy = min(gb->ny-1,max(0,cy));
if (debug)
fprintf(debug,"CY: %10f %5d\n",alpha,cy);
gb->cmap[index][cy] += 1;
}
}
int gmx_trjcat(int argc,char *argv[])
{
static char *desc[] = {
"trjcat concatenates several input trajectory files in sorted order. ",
"In case of double time frames the one in the later file is used. ",
"By specifying [TT]-settime[tt] you will be asked for the start time ",
"of each file. The input files are taken from the command line, ",
"such that a command like [TT]trjcat -o fixed.trr *.trr[tt] should do ",
"the trick. Using [TT]-cat[tt] you can simply paste several files ",
"together without removal of frames with identical time stamps.[PAR]",
"One important option is inferred when the output file is amongst the",
"input files. In that case that particular file will be appended to",
"which implies you do not need to store double the amount of data.",
"Obviously the file to append to has to be the one with lowest starting",
"time since one can only append at the end of a file.[PAR]",
"If the [TT]-demux[tt] option is given, the N trajectories that are",
"read, are written in another order as specified in the xvg file."
"The xvg file should contain something like:[PAR]",
"0 0 1 2 3 4 5[BR]",
"2 1 0 2 3 5 4[BR]",
"Where the first number is the time, and subsequent numbers point to",
"trajectory indices.",
"The frames corresponding to the numbers present at the first line",
"are collected into the output trajectory. If the number of frames in",
"the trajectory does not match that in the xvg file then the program",
"tries to be smart. Beware."
};
static bool bVels=TRUE;
static int prec=3;
static bool bCat=FALSE;
static bool bSort=TRUE;
static bool bKeepLast=FALSE;
static bool bSetTime=FALSE;
static bool bDeMux;
static real begin=-1;
static real end=-1;
static real dt=0;
t_pargs pa[] = {
{ "-b", FALSE, etTIME, {&begin},
"First time to use (%t)"},
{ "-e", FALSE, etTIME, {&end},
"Last time to use (%t)"},
{ "-dt", FALSE, etTIME, {&dt},
"Only write frame when t MOD dt = first time (%t)" },
{ "-prec", FALSE, etINT, {&prec},
"Precision for .xtc and .gro writing in number of decimal places" },
{ "-vel", FALSE, etBOOL, {&bVels},
"Read and write velocities if possible" },
{ "-settime", FALSE, etBOOL, {&bSetTime},
"Change starting time interactively" },
{ "-sort", FALSE, etBOOL, {&bSort},
"Sort trajectory files (not frames)" },
{ "-keeplast",FALSE, etBOOL, {&bKeepLast},
"keep overlapping frames at end of trajectory" },
{ "-cat", FALSE, etBOOL, {&bCat},
"do not discard double time frames" }
};
#define npargs asize(pa)
int status,ftpin,i,frame,frame_out,step=0,trjout=0;
rvec *x,*v;
real xtcpr,t_corr;
t_trxframe fr,frout;
char **fnms,**fnms_out,*in_file,*out_file;
int n_append;
int trxout=-1;
bool bNewFile,bIndex,bWrite;
int earliersteps,nfile_in,nfile_out,*cont_type,last_ok_step;
real *readtime,*timest,*settime;
real first_time=0,lasttime=NOTSET,last_ok_t=-1,timestep;
int isize,j;
atom_id *index=NULL,imax;
char *grpname;
real **val=NULL,*t=NULL,dt_remd;
int n,nset;
t_filenm fnm[] = {
{ efTRX, "-f", NULL, ffRDMULT },
{ efTRO, "-o", NULL, ffWRMULT },
{ efNDX, "-n", "index", ffOPTRD },
{ efXVG, "-demux", "remd", ffOPTRD }
};
#define NFILE asize(fnm)
CopyRight(stderr,argv[0]);
parse_common_args(&argc,argv,PCA_BE_NICE|PCA_TIME_UNIT,
NFILE,fnm,asize(pa),pa,asize(desc),desc,
0,NULL);
bIndex = ftp2bSet(efNDX,NFILE,fnm);
bDeMux = ftp2bSet(efXVG,NFILE,fnm);
bSort = bSort && !bDeMux;
imax=NO_ATID;
if (bIndex) {
printf("Select group for output\n");
rd_index(ftp2fn(efNDX,NFILE,fnm),1,&isize,&index,&grpname);
/* scan index */
imax=index[0];
for(i=1; i<isize; i++)
imax = max(imax, index[i]);
}
if (bDeMux) {
nset = 0;
dt_remd = 0;
val=read_xvg_time(opt2fn("-demux",NFILE,fnm),TRUE,
opt2parg_bSet("-b",npargs,pa),begin,
opt2parg_bSet("-e",npargs,pa),end,
1,&nset,&n,&dt_remd,&t);
printf("Read %d sets of %d points, dt = %g\n\n",nset,n,dt_remd);
if (debug) {
fprintf(debug,"Dump of replica_index.xvg\n");
for(i=0; (i<n); i++) {
fprintf(debug,"%10g",t[i]);
for(j=0; (j<nset); j++) {
fprintf(debug," %3d",gmx_nint(val[j][i]));
}
fprintf(debug,"\n");
}
}
}
/* prec is in nr of decimal places, xtcprec is a multiplication factor: */
xtcpr=1;
for (i=0; i<prec; i++)
xtcpr*=10;
nfile_in = opt2fns(&fnms,"-f",NFILE,fnm);
if (!nfile_in)
gmx_fatal(FARGS,"No input files!");
if (bDeMux && (nfile_in != nset))
gmx_fatal(FARGS,"You have specified %d files and %d entries in the demux table",nfile_in,nset);
nfile_out = opt2fns(&fnms_out,"-o",NFILE,fnm);
if (!nfile_out)
gmx_fatal(FARGS,"No output files!");
if ((nfile_out > 1) && !bDeMux)
gmx_fatal(FARGS,"Don't know what to do with more than 1 output file if not demultiplexing");
else if (bDeMux && (nfile_out != nset) && (nfile_out != 1))
gmx_fatal(FARGS,"Number of output files should be 1 or %d (#input files), not %d",nset,nfile_out);
if (bDeMux) {
if (nfile_out != nset) {
char *buf = strdup(fnms_out[0]);
snew(fnms_out,nset);
for(i=0; (i<nset); i++) {
snew(fnms_out[i],strlen(buf)+32);
sprintf(fnms_out[i],"%d_%s",i,buf);
}
}
do_demux(nfile_in,fnms,fnms_out,n,val,t,dt_remd,isize,index,dt);
}
else {
snew(readtime,nfile_in+1);
snew(timest,nfile_in+1);
scan_trj_files(fnms,nfile_in,readtime,timest,imax);
snew(settime,nfile_in+1);
snew(cont_type,nfile_in+1);
edit_files(fnms,nfile_in,readtime,timest,settime,cont_type,bSetTime,bSort);
/* Check whether the output file is amongst the input files
* This has to be done after sorting etc.
*/
out_file = fnms_out[0];
n_append = -1;
for(i=0; ((i<nfile_in) && (n_append==-1)); i++) {
if (strcmp(fnms[i],out_file) == 0) {
n_append = i;
}
}
if (n_append == 0)
fprintf(stderr,"Will append to %s rather than creating a new file\n",
out_file);
else if (n_append != -1)
gmx_fatal(FARGS,"Can only append to the first file which is %s (not %s)",
fnms[0],out_file);
earliersteps=0;
/* Not checking input format, could be dangerous :-) */
/* Not checking output format, equally dangerous :-) */
frame=-1;
frame_out=-1;
/* the default is not to change the time at all,
* but this is overridden by the edit_files routine
*/
t_corr=0;
if (n_append == -1) {
trxout = open_trx(out_file,"w");
memset(&frout,0,sizeof(frout));
}
else {
/* Read file to find what is the last frame in it */
if (!read_first_frame(&status,out_file,&fr,FLAGS))
gmx_fatal(FARGS,"Reading first frame from %s",out_file);
while (read_next_frame(status,&fr))
;
close_trj(status);
lasttime = fr.time;
bKeepLast = TRUE;
trxout = open_trx(out_file,"a");
frout = fr;
}
/* Lets stitch up some files */
timestep = timest[0];
for(i=n_append+1; (i<nfile_in); i++) {
/* Open next file */
/* set the next time from the last frame in previous file */
if (i > 0) {
if (frame_out >= 0) {
if(cont_type[i]==TIME_CONTINUE) {
begin =frout.time;
begin += 0.5*timestep;
settime[i]=frout.time;
cont_type[i]=TIME_EXPLICIT;
}
else if(cont_type[i]==TIME_LAST) {
begin=frout.time;
begin += 0.5*timestep;
}
/* Or, if the time in the next part should be changed by the
* same amount, start at half a timestep from the last time
* so we dont repeat frames.
*/
/* I don't understand the comment above, but for all the cases
* I tried the code seems to work properly. B. Hess 2008-4-2.
*/
}
/* Or, if time is set explicitly, we check for overlap/gap */
if(cont_type[i]==TIME_EXPLICIT)
if( ( i < nfile_in ) &&
( frout.time < settime[i]-1.5*timestep ) )
fprintf(stderr, "WARNING: Frames around t=%f %s have a different "
"spacing than the rest,\n"
"might be a gap or overlap that couldn't be corrected "
"automatically.\n",convert_time(frout.time),time_unit());
}
/* if we don't have a timestep in the current file, use the old one */
if ( timest[i] != 0 )
timestep = timest[i];
read_first_frame(&status,fnms[i],&fr,FLAGS);
if(!fr.bTime) {
fr.time=0;
fprintf(stderr,"\nWARNING: Couldn't find a time in the frame.\n");
}
if(cont_type[i]==TIME_EXPLICIT)
t_corr=settime[i]-fr.time;
/* t_corr is the amount we want to change the time.
* If the user has chosen not to change the time for
* this part of the trajectory t_corr remains at
* the value it had in the last part, changing this
* by the same amount.
* If no value was given for the first trajectory part
* we let the time start at zero, see the edit_files routine.
*/
bNewFile=TRUE;
printf("\n");
if (lasttime != NOTSET)
printf("lasttime %g\n", lasttime);
do {
/* copy the input frame to the output frame */
frout=fr;
/* set the new time by adding the correct calculated above */
frout.time += t_corr;
/* quit if we have reached the end of what should be written */
if((end > 0) && (frout.time > end+GMX_REAL_EPS)) {
i=nfile_in;
break;
}
/* determine if we should write this frame (dt is handled elsewhere) */
if (bCat) /* write all frames of all files */
bWrite = TRUE;
else if ( bKeepLast ) /* write till last frame of this traj
and skip first frame(s) of next traj */
bWrite = ( frout.time > lasttime+0.5*timestep );
else /* write till first frame of next traj */
bWrite = ( frout.time < settime[i+1]-0.5*timestep );
if( bWrite && (frout.time >= begin) ) {
frame++;
if (frame_out == -1)
first_time = frout.time;
lasttime = frout.time;
if (dt==0 || bRmod(frout.time,first_time,dt)) {
frame_out++;
last_ok_t=frout.time;
if(bNewFile) {
fprintf(stderr,"\nContinue writing frames from %s t=%g %s, "
"frame=%d \n",
fnms[i],convert_time(frout.time),time_unit(),frame);
bNewFile=FALSE;
}
if (bIndex)
write_trxframe_indexed(trxout,&frout,isize,index);
else
write_trxframe(trxout,&frout);
if ( ((frame % 10) == 0) || (frame < 10) )
fprintf(stderr," -> frame %6d time %8.3f %s \r",
frame_out,convert_time(frout.time),time_unit());
}
}
} while( read_next_frame(status,&fr));
close_trj(status);
earliersteps+=step;
}
if (trxout >= 0)
close_trx(trxout);
fprintf(stderr,"\nLast frame written was %d, time %f %s\n",
frame,convert_time(last_ok_t),time_unit());
}
thanx(stderr);
return 0;
}
static void do_demux(int nset,char *fnms[],char *fnms_out[],
int nval,real **value,real *time,real dt_remd,
int isize,atom_id index[],real dt)
{
int i,j,k,natoms,nnn;
int *fp_in,*fp_out;
bool bCont,*bSet;
real t,first_time=0;
t_trxframe *trx;
snew(fp_in,nset);
snew(trx,nset);
snew(bSet,nset);
natoms = -1;
t = -1;
for(i=0; (i<nset); i++) {
nnn = read_first_frame(&(fp_in[i]),fnms[i],&(trx[i]),TRX_NEED_X);
if (natoms == -1) {
natoms = nnn;
first_time = trx[i].time;
}
else if (natoms != nnn)
gmx_fatal(FARGS,"Trajectory file %s has %d atoms while previous trajs had %d atoms",fnms[i],nnn,natoms);
if (t == -1)
t = trx[i].time;
else if (t != trx[i].time)
gmx_fatal(FARGS,"Trajectory file %s has time %f while previous trajs had time %f",fnms[i],trx[i].time,t);
}
snew(fp_out,nset);
for(i=0; (i<nset); i++)
fp_out[i] = open_trx(fnms_out[i],"w");
k = 0;
if (gmx_nint(time[k] - t) != 0)
gmx_fatal(FARGS,"First time in demuxing table does not match trajectories");
do {
while ((k+1 < nval) && ((trx[0].time - time[k+1]) > dt_remd*0.1))
k++;
if (debug)
fprintf(debug,"trx[0].time = %g, time[k] = %g\n",trx[0].time,time[k]);
for(i=0; (i<nset); i++)
bSet[i] = FALSE;
for(i=0; (i<nset); i++) {
j = gmx_nint(value[i][k]);
range_check(j,0,nset);
if (bSet[j])
gmx_fatal(FARGS,"Demuxing the same replica %d twice at time %f",
j,trx[0].time);
bSet[j] = TRUE;
if (dt==0 || bRmod(trx[i].time,first_time,dt)) {
if (index)
write_trxframe_indexed(fp_out[j],&trx[i],isize,index);
else
write_trxframe(fp_out[j],&trx[i]);
}
}
bCont = (k < nval);
for(i=0; (i<nset); i++)
bCont = bCont && read_next_frame(fp_in[i],&trx[i]);
} while (bCont);
for(i=0; (i<nset); i++) {
close_trx(fp_in[i]);
close_trx(fp_out[i]);
}
}
int gmx_genion(int argc, char *argv[])
{
const char *desc[] = {
"[THISMODULE] randomly replaces solvent molecules with monoatomic ions.",
"The group of solvent molecules should be continuous and all molecules",
"should have the same number of atoms.",
"The user should add the ion molecules to the topology file or use",
"the [TT]-p[tt] option to automatically modify the topology.[PAR]",
"The ion molecule type, residue and atom names in all force fields",
"are the capitalized element names without sign. This molecule name",
"should be given with [TT]-pname[tt] or [TT]-nname[tt], and the",
"[TT][molecules][tt] section of your topology updated accordingly,",
"either by hand or with [TT]-p[tt]. Do not use an atom name instead!",
"[PAR]Ions which can have multiple charge states get the multiplicity",
"added, without sign, for the uncommon states only.[PAR]",
"For larger ions, e.g. sulfate we recommended using [gmx-insert-molecules]."
};
const char *bugs[] = {
"If you specify a salt concentration existing ions are not taken into "
"account. In effect you therefore specify the amount of salt to be added.",
};
static int p_num = 0, n_num = 0, p_q = 1, n_q = -1;
static const char *p_name = "NA", *n_name = "CL";
static real rmin = 0.6, conc = 0;
static int seed = 1993;
static gmx_bool bNeutral = FALSE;
static t_pargs pa[] = {
{ "-np", FALSE, etINT, {&p_num}, "Number of positive ions" },
{ "-pname", FALSE, etSTR, {&p_name}, "Name of the positive ion" },
{ "-pq", FALSE, etINT, {&p_q}, "Charge of the positive ion" },
{ "-nn", FALSE, etINT, {&n_num}, "Number of negative ions" },
{ "-nname", FALSE, etSTR, {&n_name}, "Name of the negative ion" },
{ "-nq", FALSE, etINT, {&n_q}, "Charge of the negative ion" },
{ "-rmin", FALSE, etREAL, {&rmin}, "Minimum distance between ions" },
{ "-seed", FALSE, etINT, {&seed}, "Seed for random number generator" },
{ "-conc", FALSE, etREAL, {&conc},
"Specify salt concentration (mol/liter). This will add sufficient ions to reach up to the specified concentration as computed from the volume of the cell in the input [TT].tpr[tt] file. Overrides the [TT]-np[tt] and [TT]-nn[tt] options." },
{ "-neutral", FALSE, etBOOL, {&bNeutral}, "This option will add enough ions to neutralize the system. These ions are added on top of those specified with [TT]-np[tt]/[TT]-nn[tt] or [TT]-conc[tt]. "}
};
t_topology top;
rvec *x, *v;
real vol, qtot;
matrix box;
t_atoms atoms;
t_pbc pbc;
int *repl, ePBC;
atom_id *index;
char *grpname, title[STRLEN];
gmx_bool *bSet;
int i, nw, nwa, nsa, nsalt, iqtot;
output_env_t oenv;
gmx_rng_t rng;
t_filenm fnm[] = {
{ efTPX, NULL, NULL, ffREAD },
{ efNDX, NULL, NULL, ffOPTRD },
{ efSTO, "-o", NULL, ffWRITE },
{ efTOP, "-p", "topol", ffOPTRW }
};
#define NFILE asize(fnm)
if (!parse_common_args(&argc, argv, PCA_BE_NICE, NFILE, fnm, asize(pa), pa,
asize(desc), desc, asize(bugs), bugs, &oenv))
{
return 0;
}
/* Check input for something sensible */
if ((p_num < 0) || (n_num < 0))
{
gmx_fatal(FARGS, "Negative number of ions to add?");
}
if (conc > 0 && (p_num > 0 || n_num > 0))
{
fprintf(stderr, "WARNING: -conc specified, overriding -nn and -np.\n");
}
/* Read atom positions and charges */
read_tps_conf(ftp2fn(efTPX, NFILE, fnm), title, &top, &ePBC, &x, &v, box, FALSE);
atoms = top.atoms;
/* Compute total charge */
qtot = 0;
for (i = 0; (i < atoms.nr); i++)
{
qtot += atoms.atom[i].q;
}
iqtot = gmx_nint(qtot);
if (conc > 0)
{
/* Compute number of ions to be added */
vol = det(box);
nsalt = gmx_nint(conc*vol*AVOGADRO/1e24);
p_num = abs(nsalt*n_q);
n_num = abs(nsalt*p_q);
}
if (bNeutral)
{
int qdelta = p_num*p_q + n_num*n_q + iqtot;
/* Check if the system is neutralizable
* is (qdelta == p_q*p_num + n_q*n_num) solvable for p_num and n_num? */
int gcd = gmx_greatest_common_divisor(n_q, p_q);
if ((qdelta % gcd) != 0)
{
gmx_fatal(FARGS, "Can't neutralize this system using -nq %d and"
" -pq %d.\n", n_q, p_q);
}
while (qdelta != 0)
{
while (qdelta < 0)
{
p_num++;
qdelta += p_q;
}
while (qdelta > 0)
{
n_num++;
qdelta += n_q;
}
}
}
if ((p_num == 0) && (n_num == 0))
{
fprintf(stderr, "No ions to add, will just copy input configuration.\n");
}
else
{
printf("Will try to add %d %s ions and %d %s ions.\n",
p_num, p_name, n_num, n_name);
printf("Select a continuous group of solvent molecules\n");
get_index(&atoms, ftp2fn_null(efNDX, NFILE, fnm), 1, &nwa, &index, &grpname);
for (i = 1; i < nwa; i++)
{
if (index[i] != index[i-1]+1)
{
gmx_fatal(FARGS, "The solvent group %s is not continuous: "
"index[%d]=%d, index[%d]=%d",
grpname, i, index[i-1]+1, i+1, index[i]+1);
}
}
nsa = 1;
while ((nsa < nwa) &&
(atoms.atom[index[nsa]].resind ==
atoms.atom[index[nsa-1]].resind))
{
nsa++;
}
if (nwa % nsa)
{
gmx_fatal(FARGS, "Your solvent group size (%d) is not a multiple of %d",
nwa, nsa);
}
nw = nwa/nsa;
fprintf(stderr, "Number of (%d-atomic) solvent molecules: %d\n", nsa, nw);
if (p_num+n_num > nw)
{
gmx_fatal(FARGS, "Not enough solvent for adding ions");
}
if (opt2bSet("-p", NFILE, fnm))
{
update_topol(opt2fn("-p", NFILE, fnm), p_num, n_num, p_name, n_name, grpname);
}
snew(bSet, nw);
snew(repl, nw);
snew(v, atoms.nr);
snew(atoms.pdbinfo, atoms.nr);
set_pbc(&pbc, ePBC, box);
if (seed == 0)
{
rng = gmx_rng_init(gmx_rng_make_seed());
}
else
{
rng = gmx_rng_init(seed);
}
/* Now loop over the ions that have to be placed */
while (p_num-- > 0)
{
insert_ion(nsa, &nw, bSet, repl, index, x, &pbc,
1, p_q, p_name, &atoms, rmin, rng);
}
while (n_num-- > 0)
{
insert_ion(nsa, &nw, bSet, repl, index, x, &pbc,
-1, n_q, n_name, &atoms, rmin, rng);
}
gmx_rng_destroy(rng);
fprintf(stderr, "\n");
if (nw)
{
sort_ions(nsa, nw, repl, index, &atoms, x, p_name, n_name);
}
sfree(atoms.pdbinfo);
atoms.pdbinfo = NULL;
}
write_sto_conf(ftp2fn(efSTO, NFILE, fnm), *top.name, &atoms, x, NULL, ePBC, box);
return 0;
}
static void find_nearest_neighbours(t_topology top, int ePBC,
int natoms, matrix box,
rvec x[], int maxidx, atom_id index[],
real time,
real *sgmean, real *skmean,
int nslice, int slice_dim,
real sgslice[], real skslice[],
gmx_rmpbc_t gpbc)
{
FILE *fpoutdist;
char fnsgdist[32];
int ix, jx, nsgbin, *sgbin;
int i1, i2, i, ibin, j, k, l, n, *nn[4];
rvec dx, dx1, dx2, rj, rk, urk, urj;
real cost, cost2, *sgmol, *skmol, rmean, rmean2, r2, box2, *r_nn[4];
t_pbc pbc;
t_mat *dmat;
t_dist *d;
int m1, mm, sl_index;
int **nnb, *sl_count;
real onethird = 1.0/3.0;
/* dmat = init_mat(maxidx, FALSE); */
box2 = box[XX][XX] * box[XX][XX];
snew(sl_count, nslice);
for (i = 0; (i < 4); i++)
{
snew(r_nn[i], natoms);
snew(nn[i], natoms);
for (j = 0; (j < natoms); j++)
{
r_nn[i][j] = box2;
}
}
snew(sgmol, maxidx);
snew(skmol, maxidx);
/* Must init pbc every step because of pressure coupling */
set_pbc(&pbc, ePBC, box);
gmx_rmpbc(gpbc, natoms, box, x);
nsgbin = 1 + 1/0.0005;
snew(sgbin, nsgbin);
*sgmean = 0.0;
*skmean = 0.0;
l = 0;
for (i = 0; (i < maxidx); i++) /* loop over index file */
{
ix = index[i];
for (j = 0; (j < maxidx); j++)
{
if (i == j)
{
continue;
}
jx = index[j];
pbc_dx(&pbc, x[ix], x[jx], dx);
r2 = iprod(dx, dx);
/* set_mat_entry(dmat,i,j,r2); */
/* determine the nearest neighbours */
if (r2 < r_nn[0][i])
{
r_nn[3][i] = r_nn[2][i]; nn[3][i] = nn[2][i];
r_nn[2][i] = r_nn[1][i]; nn[2][i] = nn[1][i];
r_nn[1][i] = r_nn[0][i]; nn[1][i] = nn[0][i];
r_nn[0][i] = r2; nn[0][i] = j;
}
else if (r2 < r_nn[1][i])
{
r_nn[3][i] = r_nn[2][i]; nn[3][i] = nn[2][i];
r_nn[2][i] = r_nn[1][i]; nn[2][i] = nn[1][i];
r_nn[1][i] = r2; nn[1][i] = j;
}
else if (r2 < r_nn[2][i])
{
r_nn[3][i] = r_nn[2][i]; nn[3][i] = nn[2][i];
r_nn[2][i] = r2; nn[2][i] = j;
}
else if (r2 < r_nn[3][i])
{
r_nn[3][i] = r2; nn[3][i] = j;
}
}
/* calculate mean distance between nearest neighbours */
rmean = 0;
for (j = 0; (j < 4); j++)
{
r_nn[j][i] = sqrt(r_nn[j][i]);
rmean += r_nn[j][i];
}
rmean /= 4;
n = 0;
sgmol[i] = 0.0;
skmol[i] = 0.0;
/* Chau1998a eqn 3 */
/* angular part tetrahedrality order parameter per atom */
for (j = 0; (j < 3); j++)
{
for (k = j+1; (k < 4); k++)
{
pbc_dx(&pbc, x[ix], x[index[nn[k][i]]], rk);
pbc_dx(&pbc, x[ix], x[index[nn[j][i]]], rj);
unitv(rk, urk);
unitv(rj, urj);
cost = iprod(urk, urj) + onethird;
cost2 = cost * cost;
/* sgmol[i] += 3*cost2/32; */
sgmol[i] += cost2;
/* determine distribution */
ibin = nsgbin * cost2;
if (ibin < nsgbin)
{
sgbin[ibin]++;
}
/* printf("%d %d %f %d %d\n", j, k, cost * cost, ibin, sgbin[ibin]);*/
l++;
n++;
}
}
/* normalize sgmol between 0.0 and 1.0 */
sgmol[i] = 3*sgmol[i]/32;
*sgmean += sgmol[i];
/* distance part tetrahedrality order parameter per atom */
rmean2 = 4 * 3 * rmean * rmean;
for (j = 0; (j < 4); j++)
{
skmol[i] += (rmean - r_nn[j][i]) * (rmean - r_nn[j][i]) / rmean2;
/* printf("%d %f (%f %f %f %f) \n",
i, skmol[i], rmean, rmean2, r_nn[j][i], (rmean - r_nn[j][i]) );
*/
}
*skmean += skmol[i];
/* Compute sliced stuff */
sl_index = gmx_nint((1+x[i][slice_dim]/box[slice_dim][slice_dim])*nslice) % nslice;
sgslice[sl_index] += sgmol[i];
skslice[sl_index] += skmol[i];
sl_count[sl_index]++;
} /* loop over entries in index file */
*sgmean /= maxidx;
*skmean /= maxidx;
for (i = 0; (i < nslice); i++)
{
if (sl_count[i] > 0)
{
sgslice[i] /= sl_count[i];
skslice[i] /= sl_count[i];
}
}
sfree(sl_count);
sfree(sgbin);
sfree(sgmol);
sfree(skmol);
for (i = 0; (i < 4); i++)
{
sfree(r_nn[i]);
sfree(nn[i]);
}
}
int gmx_trjcat(int argc, char *argv[])
{
const char *desc[] =
{
"[THISMODULE] concatenates several input trajectory files in sorted order. ",
"In case of double time frames the one in the later file is used. ",
"By specifying [TT]-settime[tt] you will be asked for the start time ",
"of each file. The input files are taken from the command line, ",
"such that a command like [TT]gmx trjcat -f *.trr -o fixed.trr[tt] should do ",
"the trick. Using [TT]-cat[tt], you can simply paste several files ",
"together without removal of frames with identical time stamps.[PAR]",
"One important option is inferred when the output file is amongst the",
"input files. In that case that particular file will be appended to",
"which implies you do not need to store double the amount of data.",
"Obviously the file to append to has to be the one with lowest starting",
"time since one can only append at the end of a file.[PAR]",
"If the [TT]-demux[tt] option is given, the N trajectories that are",
"read, are written in another order as specified in the [TT].xvg[tt] file.",
"The [TT].xvg[tt] file should contain something like:[PAR]",
"[TT]0 0 1 2 3 4 5[BR]",
"2 1 0 2 3 5 4[tt][BR]",
"Where the first number is the time, and subsequent numbers point to",
"trajectory indices.",
"The frames corresponding to the numbers present at the first line",
"are collected into the output trajectory. If the number of frames in",
"the trajectory does not match that in the [TT].xvg[tt] file then the program",
"tries to be smart. Beware."
};
static gmx_bool bVels = TRUE;
static gmx_bool bCat = FALSE;
static gmx_bool bSort = TRUE;
static gmx_bool bKeepLast = FALSE;
static gmx_bool bKeepLastAppend = FALSE;
static gmx_bool bOverwrite = FALSE;
static gmx_bool bSetTime = FALSE;
static gmx_bool bDeMux;
static real begin = -1;
static real end = -1;
static real dt = 0;
t_pargs
pa[] =
{
{ "-b", FALSE, etTIME,
{ &begin }, "First time to use (%t)" },
{ "-e", FALSE, etTIME,
{ &end }, "Last time to use (%t)" },
{ "-dt", FALSE, etTIME,
{ &dt }, "Only write frame when t MOD dt = first time (%t)" },
{ "-vel", FALSE, etBOOL,
{ &bVels }, "Read and write velocities if possible" },
{ "-settime", FALSE, etBOOL,
{ &bSetTime }, "Change starting time interactively" },
{ "-sort", FALSE, etBOOL,
{ &bSort }, "Sort trajectory files (not frames)" },
{ "-keeplast", FALSE, etBOOL,
{ &bKeepLast }, "Keep overlapping frames at end of trajectory" },
{ "-overwrite", FALSE, etBOOL,
{ &bOverwrite }, "Overwrite overlapping frames during appending" },
{ "-cat", FALSE, etBOOL,
{ &bCat }, "Do not discard double time frames" }
};
#define npargs asize(pa)
int ftpin, i, frame, frame_out, step = 0, trjout = 0;
t_trxstatus *status, *trxout = NULL;
rvec *x, *v;
real t_corr;
t_trxframe fr, frout;
char **fnms, **fnms_out, *in_file, *out_file;
int n_append;
gmx_bool bNewFile, bIndex, bWrite;
int earliersteps, nfile_in, nfile_out, *cont_type, last_ok_step;
real *readtime, *timest, *settime;
real first_time = 0, lasttime = NOTSET, last_ok_t = -1, timestep;
real last_frame_time, searchtime;
int isize, j;
atom_id *index = NULL, imax;
char *grpname;
real **val = NULL, *t = NULL, dt_remd;
int n, nset, ftpout = -1, prevEndStep = 0, filetype;
gmx_bool bOK;
gmx_off_t fpos;
output_env_t oenv;
t_filenm fnm[] =
{
{ efTRX, "-f", NULL, ffRDMULT },
{ efTRO, "-o", NULL, ffWRMULT },
{ efNDX, "-n", "index", ffOPTRD },
{ efXVG, "-demux", "remd", ffOPTRD }
};
#define NFILE asize(fnm)
if (!parse_common_args(&argc, argv, PCA_TIME_UNIT, NFILE, fnm,
asize(pa), pa, asize(desc), desc, 0, NULL, &oenv))
{
return 0;
}
bIndex = ftp2bSet(efNDX, NFILE, fnm);
bDeMux = ftp2bSet(efXVG, NFILE, fnm);
bSort = bSort && !bDeMux;
imax = NO_ATID;
if (bIndex)
{
printf("Select group for output\n");
rd_index(ftp2fn(efNDX, NFILE, fnm), 1, &isize, &index, &grpname);
/* scan index */
imax = index[0];
for (i = 1; i < isize; i++)
{
imax = max(imax, index[i]);
}
}
if (bDeMux)
{
nset = 0;
dt_remd = 0;
val = read_xvg_time(opt2fn("-demux", NFILE, fnm), TRUE,
opt2parg_bSet("-b", npargs, pa), begin,
opt2parg_bSet("-e", npargs, pa), end, 1, &nset, &n,
&dt_remd, &t);
printf("Read %d sets of %d points, dt = %g\n\n", nset, n, dt_remd);
if (debug)
{
fprintf(debug, "Dump of replica_index.xvg\n");
for (i = 0; (i < n); i++)
{
fprintf(debug, "%10g", t[i]);
for (j = 0; (j < nset); j++)
{
fprintf(debug, " %3d", gmx_nint(val[j][i]));
}
fprintf(debug, "\n");
}
}
}
nfile_in = opt2fns(&fnms, "-f", NFILE, fnm);
if (!nfile_in)
{
gmx_fatal(FARGS, "No input files!" );
}
if (bDeMux && (nfile_in != nset))
{
gmx_fatal(FARGS, "You have specified %d files and %d entries in the demux table", nfile_in, nset);
}
ftpin = fn2ftp(fnms[0]);
for (i = 1; i < nfile_in; i++)
{
if (ftpin != fn2ftp(fnms[i]))
{
gmx_fatal(FARGS, "All input files must be of the same format");
}
}
nfile_out = opt2fns(&fnms_out, "-o", NFILE, fnm);
if (!nfile_out)
{
gmx_fatal(FARGS, "No output files!");
}
if ((nfile_out > 1) && !bDeMux)
{
gmx_fatal(FARGS, "Don't know what to do with more than 1 output file if not demultiplexing");
}
else if (bDeMux && (nfile_out != nset) && (nfile_out != 1))
{
gmx_fatal(FARGS, "Number of output files should be 1 or %d (#input files), not %d", nset, nfile_out);
}
if (bDeMux)
{
if (nfile_out != nset)
{
char *buf = gmx_strdup(fnms_out[0]);
snew(fnms_out, nset);
for (i = 0; (i < nset); i++)
{
snew(fnms_out[i], strlen(buf)+32);
sprintf(fnms_out[i], "%d_%s", i, buf);
}
sfree(buf);
}
do_demux(nfile_in, fnms, fnms_out, n, val, t, dt_remd, isize, index, dt, oenv);
}
else
{
snew(readtime, nfile_in+1);
snew(timest, nfile_in+1);
scan_trj_files(fnms, nfile_in, readtime, timest, imax, oenv);
snew(settime, nfile_in+1);
snew(cont_type, nfile_in+1);
edit_files(fnms, nfile_in, readtime, timest, settime, cont_type, bSetTime, bSort,
oenv);
/* Check whether the output file is amongst the input files
* This has to be done after sorting etc.
*/
out_file = fnms_out[0];
ftpout = fn2ftp(out_file);
n_append = -1;
for (i = 0; ((i < nfile_in) && (n_append == -1)); i++)
{
if (strcmp(fnms[i], out_file) == 0)
{
n_append = i;
}
}
if (n_append == 0)
{
fprintf(stderr, "Will append to %s rather than creating a new file\n",
out_file);
}
else if (n_append != -1)
{
gmx_fatal(FARGS, "Can only append to the first file which is %s (not %s)",
fnms[0], out_file);
}
earliersteps = 0;
/* Not checking input format, could be dangerous :-) */
/* Not checking output format, equally dangerous :-) */
frame = -1;
frame_out = -1;
/* the default is not to change the time at all,
* but this is overridden by the edit_files routine
*/
t_corr = 0;
if (n_append == -1)
{
if (ftpout == efTNG)
{
if (bIndex)
{
trjtools_gmx_prepare_tng_writing(out_file, 'w', NULL, &trxout,
fnms[0], isize, NULL, index, grpname);
}
else
{
trjtools_gmx_prepare_tng_writing(out_file, 'w', NULL, &trxout,
fnms[0], -1, NULL, NULL, NULL);
}
}
else
{
trxout = open_trx(out_file, "w");
}
memset(&frout, 0, sizeof(frout));
}
else
{
t_fileio *stfio;
if (!read_first_frame(oenv, &status, out_file, &fr, FLAGS))
{
gmx_fatal(FARGS, "Reading first frame from %s", out_file);
}
stfio = trx_get_fileio(status);
if (!bKeepLast && !bOverwrite)
{
fprintf(stderr, "\n\nWARNING: Appending without -overwrite implies -keeplast "
"between the first two files. \n"
"If the trajectories have an overlap and have not been written binary \n"
"reproducible this will produce an incorrect trajectory!\n\n");
filetype = gmx_fio_getftp(stfio);
/* Fails if last frame is incomplete
* We can't do anything about it without overwriting
* */
if (filetype == efXTC || filetype == efTNG)
{
lasttime = trx_get_time_of_final_frame(status);
fr.time = lasttime;
}
else
{
while (read_next_frame(oenv, status, &fr))
{
;
}
lasttime = fr.time;
}
bKeepLastAppend = TRUE;
close_trj(status);
trxout = open_trx(out_file, "a");
}
else if (bOverwrite)
{
if (gmx_fio_getftp(stfio) != efXTC)
{
gmx_fatal(FARGS, "Overwrite only supported for XTC." );
}
last_frame_time = trx_get_time_of_final_frame(status);
/* xtc_seek_time broken for trajectories containing only 1 or 2 frames
* or when seek time = 0 */
if (nfile_in > 1 && settime[1] < last_frame_time+timest[0]*0.5)
{
/* Jump to one time-frame before the start of next
* trajectory file */
searchtime = settime[1]-timest[0]*1.25;
}
else
{
searchtime = last_frame_time;
}
if (xtc_seek_time(stfio, searchtime, fr.natoms, TRUE))
{
gmx_fatal(FARGS, "Error seeking to append position.");
}
read_next_frame(oenv, status, &fr);
if (fabs(searchtime - fr.time) > timest[0]*0.5)
{
gmx_fatal(FARGS, "Error seeking: attempted to seek to %f but got %f.",
searchtime, fr.time);
}
lasttime = fr.time;
fpos = gmx_fio_ftell(stfio);
close_trj(status);
trxout = open_trx(out_file, "r+");
if (gmx_fio_seek(trx_get_fileio(trxout), fpos))
{
gmx_fatal(FARGS, "Error seeking to append position.");
}
}
printf("\n Will append after %f \n", lasttime);
frout = fr;
}
/* Lets stitch up some files */
timestep = timest[0];
for (i = n_append+1; (i < nfile_in); i++)
{
/* Open next file */
/* set the next time from the last frame in previous file */
if (i > 0)
{
/* When writing TNG the step determine which frame to write. Use an
* offset to be able to increase steps properly when changing files. */
if (ftpout == efTNG)
{
prevEndStep = frout.step;
}
if (frame_out >= 0)
{
if (cont_type[i] == TIME_CONTINUE)
{
begin = frout.time;
begin += 0.5*timestep;
settime[i] = frout.time;
cont_type[i] = TIME_EXPLICIT;
}
else if (cont_type[i] == TIME_LAST)
{
begin = frout.time;
begin += 0.5*timestep;
}
/* Or, if the time in the next part should be changed by the
* same amount, start at half a timestep from the last time
* so we dont repeat frames.
*/
/* I don't understand the comment above, but for all the cases
* I tried the code seems to work properly. B. Hess 2008-4-2.
*/
}
/* Or, if time is set explicitly, we check for overlap/gap */
if (cont_type[i] == TIME_EXPLICIT)
{
if ( ( i < nfile_in ) &&
( frout.time < settime[i]-1.5*timestep ) )
{
fprintf(stderr, "WARNING: Frames around t=%f %s have a different "
"spacing than the rest,\n"
"might be a gap or overlap that couldn't be corrected "
"automatically.\n", output_env_conv_time(oenv, frout.time),
output_env_get_time_unit(oenv));
}
}
}
/* if we don't have a timestep in the current file, use the old one */
if (timest[i] != 0)
{
timestep = timest[i];
}
read_first_frame(oenv, &status, fnms[i], &fr, FLAGS);
if (!fr.bTime)
{
fr.time = 0;
fprintf(stderr, "\nWARNING: Couldn't find a time in the frame.\n");
}
if (cont_type[i] == TIME_EXPLICIT)
{
t_corr = settime[i]-fr.time;
}
/* t_corr is the amount we want to change the time.
* If the user has chosen not to change the time for
* this part of the trajectory t_corr remains at
* the value it had in the last part, changing this
* by the same amount.
* If no value was given for the first trajectory part
* we let the time start at zero, see the edit_files routine.
*/
bNewFile = TRUE;
printf("\n");
if (lasttime != NOTSET)
{
printf("lasttime %g\n", lasttime);
}
do
{
/* copy the input frame to the output frame */
frout = fr;
/* set the new time by adding the correct calculated above */
frout.time += t_corr;
if (ftpout == efTNG)
{
frout.step += prevEndStep;
}
/* quit if we have reached the end of what should be written */
if ((end > 0) && (frout.time > end+GMX_REAL_EPS))
{
i = nfile_in;
break;
}
/* determine if we should write this frame (dt is handled elsewhere) */
if (bCat) /* write all frames of all files */
{
bWrite = TRUE;
}
else if (bKeepLast || (bKeepLastAppend && i == 1))
/* write till last frame of this traj
and skip first frame(s) of next traj */
{
bWrite = ( frout.time > lasttime+0.5*timestep );
}
else /* write till first frame of next traj */
{
bWrite = ( frout.time < settime[i+1]-0.5*timestep );
}
if (bWrite && (frout.time >= begin) )
{
frame++;
if (frame_out == -1)
{
first_time = frout.time;
}
lasttime = frout.time;
if (dt == 0 || bRmod(frout.time, first_time, dt))
{
frame_out++;
last_ok_t = frout.time;
if (bNewFile)
{
fprintf(stderr, "\nContinue writing frames from %s t=%g %s, "
"frame=%d \n",
fnms[i], output_env_conv_time(oenv, frout.time), output_env_get_time_unit(oenv),
frame);
bNewFile = FALSE;
}
if (bIndex)
{
write_trxframe_indexed(trxout, &frout, isize, index,
NULL);
}
else
{
write_trxframe(trxout, &frout, NULL);
}
if ( ((frame % 10) == 0) || (frame < 10) )
{
fprintf(stderr, " -> frame %6d time %8.3f %s \r",
frame_out, output_env_conv_time(oenv, frout.time), output_env_get_time_unit(oenv));
}
}
}
}
while (read_next_frame(oenv, status, &fr));
close_trj(status);
earliersteps += step;
}
if (trxout)
{
close_trx(trxout);
}
fprintf(stderr, "\nLast frame written was %d, time %f %s\n",
frame, output_env_conv_time(oenv, last_ok_t), output_env_get_time_unit(oenv));
}
return 0;
}
int gmx_genion(int argc, char *argv[])
{
const char *desc[] = {
"[TT]genion[tt] replaces solvent molecules by monoatomic ions at",
"the position of the first atoms with the most favorable electrostatic",
"potential or at random. The potential is calculated on all atoms, using",
"normal GROMACS particle-based methods (in contrast to other methods",
"based on solving the Poisson-Boltzmann equation).",
"The potential is recalculated after every ion insertion.",
"If specified in the run input file, a reaction field, shift function",
"or user function can be used. For the user function a table file",
"can be specified with the option [TT]-table[tt].",
"The group of solvent molecules should be continuous and all molecules",
"should have the same number of atoms.",
"The user should add the ion molecules to the topology file or use",
"the [TT]-p[tt] option to automatically modify the topology.[PAR]",
"The ion molecule type, residue and atom names in all force fields",
"are the capitalized element names without sign. This molecule name",
"should be given with [TT]-pname[tt] or [TT]-nname[tt], and the",
"[TT][molecules][tt] section of your topology updated accordingly,",
"either by hand or with [TT]-p[tt]. Do not use an atom name instead!",
"[PAR]Ions which can have multiple charge states get the multiplicity",
"added, without sign, for the uncommon states only.[PAR]",
"With the option [TT]-pot[tt] the potential can be written as B-factors",
"in a [TT].pdb[tt] file (for visualisation using e.g. Rasmol).",
"The unit of the potential is 1000 kJ/(mol e), the scaling be changed",
"with the [TT]-scale[tt] option.[PAR]",
"For larger ions, e.g. sulfate we recommended using [TT]genbox[tt]."
};
const char *bugs[] = {
"Calculation of the potential is not reliable, therefore the [TT]-random[tt] option is now turned on by default.",
"If you specify a salt concentration existing ions are not taken into account. In effect you therefore specify the amount of salt to be added."
};
static int p_num = 0, n_num = 0, p_q = 1, n_q = -1;
static const char *p_name = "NA", *n_name = "CL";
static real rmin = 0.6, scale = 0.001, conc = 0;
static int seed = 1993;
static gmx_bool bRandom = TRUE, bNeutral = FALSE;
static t_pargs pa[] = {
{ "-np", FALSE, etINT, {&p_num}, "Number of positive ions" },
{ "-pname", FALSE, etSTR, {&p_name}, "Name of the positive ion" },
{ "-pq", FALSE, etINT, {&p_q}, "Charge of the positive ion" },
{ "-nn", FALSE, etINT, {&n_num}, "Number of negative ions" },
{ "-nname", FALSE, etSTR, {&n_name}, "Name of the negative ion" },
{ "-nq", FALSE, etINT, {&n_q}, "Charge of the negative ion" },
{ "-rmin", FALSE, etREAL, {&rmin}, "Minimum distance between ions" },
{ "-random", FALSE, etBOOL, {&bRandom}, "Use random placement of ions instead of based on potential. The rmin option should still work" },
{ "-seed", FALSE, etINT, {&seed}, "Seed for random number generator" },
{ "-scale", FALSE, etREAL, {&scale}, "Scaling factor for the potential for [TT]-pot[tt]" },
{ "-conc", FALSE, etREAL, {&conc},
"Specify salt concentration (mol/liter). This will add sufficient ions to reach up to the specified concentration as computed from the volume of the cell in the input [TT].tpr[tt] file. Overrides the [TT]-np[tt] and [TT]-nn[tt] options." },
{ "-neutral", FALSE, etBOOL, {&bNeutral}, "This option will add enough ions to neutralize the system. These ions are added on top of those specified with [TT]-np[tt]/[TT]-nn[tt] or [TT]-conc[tt]. "}
};
gmx_mtop_t *mtop;
gmx_localtop_t *top;
t_inputrec inputrec;
t_commrec *cr;
t_mdatoms *mdatoms;
gmx_enerdata_t enerd;
t_graph *graph;
t_forcerec *fr;
rvec *x, *v;
real *pot, vol, qtot;
matrix box;
t_atoms atoms;
t_pbc pbc;
int *repl;
atom_id *index;
char *grpname;
gmx_bool *bSet, bPDB;
int i, nw, nwa, nsa, nsalt, iqtot;
FILE *fplog;
output_env_t oenv;
t_filenm fnm[] = {
{ efTPX, NULL, NULL, ffREAD },
{ efXVG, "-table", "table", ffOPTRD },
{ efNDX, NULL, NULL, ffOPTRD },
{ efSTO, "-o", NULL, ffWRITE },
{ efLOG, "-g", "genion", ffWRITE },
{ efPDB, "-pot", "pot", ffOPTWR },
{ efTOP, "-p", "topol", ffOPTRW }
};
#define NFILE asize(fnm)
parse_common_args(&argc, argv, PCA_BE_NICE, NFILE, fnm, asize(pa), pa,
asize(desc), desc, asize(bugs), bugs, &oenv);
bPDB = ftp2bSet(efPDB, NFILE, fnm);
if (bRandom && bPDB)
{
fprintf(stderr, "Not computing potential with random option!\n");
bPDB = FALSE;
}
/* Check input for something sensible */
if ((p_num < 0) || (n_num < 0))
{
gmx_fatal(FARGS, "Negative number of ions to add?");
}
snew(mtop, 1);
snew(top, 1);
fplog = init_calcpot(ftp2fn(efLOG, NFILE, fnm), ftp2fn(efTPX, NFILE, fnm),
opt2fn("-table", NFILE, fnm), mtop, top, &inputrec, &cr,
&graph, &mdatoms, &fr, &enerd, &pot, box, &x, oenv);
atoms = gmx_mtop_global_atoms(mtop);
qtot = 0;
for (i = 0; (i < atoms.nr); i++)
{
qtot += atoms.atom[i].q;
}
iqtot = gmx_nint(qtot);
if (conc > 0)
{
/* Compute number of ions to be added */
vol = det(box);
nsalt = gmx_nint(conc*vol*AVOGADRO/1e24);
p_num = abs(nsalt*n_q);
n_num = abs(nsalt*p_q);
}
if (bNeutral)
{
int qdelta = p_num*p_q + n_num*n_q + iqtot;
/* Check if the system is neutralizable
* is (qdelta == p_q*p_num + n_q*n_num) solvable for p_num and n_num? */
int gcd = greatest_common_divisor(n_q, p_q);
if ((qdelta % gcd) != 0)
{
gmx_fatal(FARGS, "Can't neutralize this system using -nq %d and"
" -pq %d.\n", n_q, p_q);
}
while (qdelta != 0)
{
while (qdelta < 0)
{
p_num++;
qdelta += p_q;
}
while (qdelta > 0)
{
n_num++;
qdelta += n_q;
}
}
}
if ((p_num == 0) && (n_num == 0))
{
if (!bPDB)
{
fprintf(stderr, "No ions to add and no potential to calculate.\n");
exit(0);
}
nw = 0;
nsa = 0; /* to keep gcc happy */
}
else
{
printf("Will try to add %d %s ions and %d %s ions.\n",
p_num, p_name, n_num, n_name);
printf("Select a continuous group of solvent molecules\n");
get_index(&atoms, ftp2fn_null(efNDX, NFILE, fnm), 1, &nwa, &index, &grpname);
for (i = 1; i < nwa; i++)
{
if (index[i] != index[i-1]+1)
{
gmx_fatal(FARGS, "The solvent group %s is not continuous: "
"index[%d]=%d, index[%d]=%d",
grpname, i, index[i-1]+1, i+1, index[i]+1);
}
}
nsa = 1;
while ((nsa < nwa) &&
(atoms.atom[index[nsa]].resind ==
atoms.atom[index[nsa-1]].resind))
{
nsa++;
}
if (nwa % nsa)
{
gmx_fatal(FARGS, "Your solvent group size (%d) is not a multiple of %d",
nwa, nsa);
}
nw = nwa/nsa;
fprintf(stderr, "Number of (%d-atomic) solvent molecules: %d\n", nsa, nw);
if (p_num+n_num > nw)
{
gmx_fatal(FARGS, "Not enough solvent for adding ions");
}
}
if (opt2bSet("-p", NFILE, fnm))
{
update_topol(opt2fn("-p", NFILE, fnm), p_num, n_num, p_name, n_name, grpname);
}
snew(bSet, nw);
snew(repl, nw);
snew(v, atoms.nr);
snew(atoms.pdbinfo, atoms.nr);
set_pbc(&pbc, inputrec.ePBC, box);
/* Now loop over the ions that have to be placed */
do
{
if (!bRandom)
{
calc_pot(fplog, cr, mtop, &inputrec, top, x, fr, &enerd, mdatoms, pot, box, graph);
if (bPDB || debug)
{
char buf[STRLEN];
if (debug)
{
sprintf(buf, "%d_%s", p_num+n_num, ftp2fn(efPDB, NFILE, fnm));
}
else
{
strcpy(buf, ftp2fn(efPDB, NFILE, fnm));
}
for (i = 0; (i < atoms.nr); i++)
{
atoms.pdbinfo[i].bfac = pot[i]*scale;
}
write_sto_conf(buf, "Potential calculated by genion",
&atoms, x, v, inputrec.ePBC, box);
bPDB = FALSE;
}
}
if ((p_num > 0) && (p_num >= n_num))
{
insert_ion(nsa, &nw, bSet, repl, index, pot, x, &pbc,
1, p_q, p_name, mdatoms, rmin, bRandom, &seed);
p_num--;
}
else if (n_num > 0)
{
insert_ion(nsa, &nw, bSet, repl, index, pot, x, &pbc,
-1, n_q, n_name, mdatoms, rmin, bRandom, &seed);
n_num--;
}
}
while (p_num+n_num > 0);
fprintf(stderr, "\n");
if (nw)
{
sort_ions(nsa, nw, repl, index, &atoms, x, p_name, n_name);
}
sfree(atoms.pdbinfo);
atoms.pdbinfo = NULL;
write_sto_conf(ftp2fn(efSTO, NFILE, fnm), *mtop->name, &atoms, x, NULL,
inputrec.ePBC, box);
thanx(stderr);
gmx_log_close(fplog);
return 0;
}
static void find_tetra_order_grid(t_topology top, int ePBC,
int natoms, matrix box,
rvec x[], int maxidx, atom_id index[],
real time, real *sgmean, real *skmean,
int nslicex, int nslicey, int nslicez,
real ***sggrid, real ***skgrid)
{
int ix, jx, i, j, k, l, n, *nn[4];
rvec dx, rj, rk, urk, urj;
real cost, cost2, *sgmol, *skmol, rmean, rmean2, r2, box2, *r_nn[4];
t_pbc pbc;
int slindex_x, slindex_y, slindex_z;
int ***sl_count;
real onethird = 1.0/3.0;
gmx_rmpbc_t gpbc;
/* dmat = init_mat(maxidx, FALSE); */
box2 = box[XX][XX] * box[XX][XX];
/* Initialize expanded sl_count array */
snew(sl_count, nslicex);
for (i = 0; i < nslicex; i++)
{
snew(sl_count[i], nslicey);
for (j = 0; j < nslicey; j++)
{
snew(sl_count[i][j], nslicez);
}
}
for (i = 0; (i < 4); i++)
{
snew(r_nn[i], natoms);
snew(nn[i], natoms);
for (j = 0; (j < natoms); j++)
{
r_nn[i][j] = box2;
}
}
snew(sgmol, maxidx);
snew(skmol, maxidx);
/* Must init pbc every step because of pressure coupling */
set_pbc(&pbc,ePBC,box);
gpbc = gmx_rmpbc_init(&top.idef, ePBC, natoms, box);
gmx_rmpbc(gpbc, natoms, box, x);
*sgmean = 0.0;
*skmean = 0.0;
l = 0;
for (i = 0; (i < maxidx); i++)
{ /* loop over index file */
ix = index[i];
for (j = 0; (j < maxidx); j++)
{
if (i == j)
{
continue;
}
jx = index[j];
pbc_dx(&pbc, x[ix], x[jx], dx);
r2 = iprod(dx, dx);
/* set_mat_entry(dmat,i,j,r2); */
/* determine the nearest neighbours */
if (r2 < r_nn[0][i])
{
r_nn[3][i] = r_nn[2][i]; nn[3][i] = nn[2][i];
r_nn[2][i] = r_nn[1][i]; nn[2][i] = nn[1][i];
r_nn[1][i] = r_nn[0][i]; nn[1][i] = nn[0][i];
r_nn[0][i] = r2; nn[0][i] = j;
}
else if (r2 < r_nn[1][i])
{
r_nn[3][i] = r_nn[2][i]; nn[3][i] = nn[2][i];
r_nn[2][i] = r_nn[1][i]; nn[2][i] = nn[1][i];
r_nn[1][i] = r2; nn[1][i] = j;
}
else if (r2 < r_nn[2][i])
{
r_nn[3][i] = r_nn[2][i]; nn[3][i] = nn[2][i];
r_nn[2][i] = r2; nn[2][i] = j;
}
else if (r2 < r_nn[3][i])
{
r_nn[3][i] = r2; nn[3][i] = j;
}
}
/* calculate mean distance between nearest neighbours */
rmean = 0;
for (j = 0; (j < 4); j++)
{
r_nn[j][i] = sqrt(r_nn[j][i]);
rmean += r_nn[j][i];
}
rmean /= 4;
n = 0;
sgmol[i] = 0.0;
skmol[i] = 0.0;
/* Chau1998a eqn 3 */
/* angular part tetrahedrality order parameter per atom */
for (j = 0; (j < 3); j++)
{
for (k = j+1; (k < 4); k++)
{
pbc_dx(&pbc, x[ix], x[index[nn[k][i]]], rk);
pbc_dx(&pbc, x[ix], x[index[nn[j][i]]], rj);
unitv(rk, urk);
unitv(rj, urj);
cost = iprod(urk, urj) + onethird;
cost2 = cost * cost;
sgmol[i] += cost2;
l++;
n++;
}
}
/* normalize sgmol between 0.0 and 1.0 */
sgmol[i] = 3*sgmol[i]/32;
*sgmean += sgmol[i];
/* distance part tetrahedrality order parameter per atom */
rmean2 = 4 * 3 * rmean * rmean;
for (j = 0; (j < 4); j++)
{
skmol[i] += (rmean - r_nn[j][i]) * (rmean - r_nn[j][i]) / rmean2;
/* printf("%d %f (%f %f %f %f) \n",
i, skmol[i], rmean, rmean2, r_nn[j][i], (rmean - r_nn[j][i]) );
*/
}
*skmean += skmol[i];
/* Compute sliced stuff in x y z*/
slindex_x = gmx_nint((1+x[i][XX]/box[XX][XX])*nslicex) % nslicex;
slindex_y = gmx_nint((1+x[i][YY]/box[YY][YY])*nslicey) % nslicey;
slindex_z = gmx_nint((1+x[i][ZZ]/box[ZZ][ZZ])*nslicez) % nslicez;
sggrid[slindex_x][slindex_y][slindex_z] += sgmol[i];
skgrid[slindex_x][slindex_y][slindex_z] += skmol[i];
(sl_count[slindex_x][slindex_y][slindex_z])++;
} /* loop over entries in index file */
*sgmean /= maxidx;
*skmean /= maxidx;
for (i = 0; (i < nslicex); i++)
{
for (j = 0; j < nslicey; j++)
{
for (k = 0; k < nslicez; k++)
{
if (sl_count[i][j][k] > 0)
{
sggrid[i][j][k] /= sl_count[i][j][k];
skgrid[i][j][k] /= sl_count[i][j][k];
}
}
}
}
sfree(sl_count);
sfree(sgmol);
sfree(skmol);
for (i = 0; (i < 4); i++)
{
sfree(r_nn[i]);
sfree(nn[i]);
}
}
static void do_sham(const char *fn, const char *ndx,
const char *xpmP, const char *xpm, const char *xpm2,
const char *xpm3, const char *xpm4, const char *pdb,
const char *logf,
int n, int neig, real **eig,
gmx_bool bGE, int nenerT, real **enerT,
int nmap, real *mapindex, real **map,
real Tref,
real pmax, real gmax,
real *emin, real *emax, int nlevels, real pmin,
const char *mname, gmx_bool bSham, int *idim, int *ibox,
gmx_bool bXmin, real *xmin, gmx_bool bXmax, real *xmax)
{
FILE *fp;
real *min_eig, *max_eig;
real *axis_x, *axis_y, *axis_z, *axis = NULL;
double *P;
real **PP, *W, *E, **WW, **EE, *S, **SS, *M, **MM, *bE;
rvec xxx;
char *buf;
double *bfac, efac, bref, Pmax, Wmin, Wmax, Winf, Emin, Emax, Einf, Smin, Smax, Sinf, Mmin, Mmax, Minf;
real *delta;
int i, j, k, imin, len, index, d, *nbin, *bindex, bi;
int *nxyz, maxbox;
t_blocka *b;
gmx_bool bOutside;
unsigned int flags;
t_rgb rlo = { 0, 0, 0 };
t_rgb rhi = { 1, 1, 1 };
/* Determine extremes for the eigenvectors */
snew(min_eig, neig);
snew(max_eig, neig);
snew(nxyz, neig);
snew(bfac, neig);
snew(delta, neig);
for (i = 0; (i < neig); i++)
{
/* Check for input constraints */
min_eig[i] = max_eig[i] = eig[i][0];
for (j = 0; (j < n); j++)
{
min_eig[i] = min(min_eig[i], eig[i][j]);
max_eig[i] = max(max_eig[i], eig[i][j]);
delta[i] = (max_eig[i]-min_eig[i])/(2.0*ibox[i]);
}
/* Add some extra space, half a bin on each side, unless the
* user has set the limits.
*/
if (bXmax)
{
if (max_eig[i] > xmax[i])
{
gmx_warning("Your xmax[%d] value %f is smaller than the largest data point %f", i, xmax[i], max_eig[i]);
}
max_eig[i] = xmax[i];
}
else
{
max_eig[i] += delta[i];
}
if (bXmin)
{
if (min_eig[i] < xmin[i])
{
gmx_warning("Your xmin[%d] value %f is larger than the smallest data point %f", i, xmin[i], min_eig[i]);
}
min_eig[i] = xmin[i];
}
else
{
min_eig[i] -= delta[i];
}
bfac[i] = ibox[i]/(max_eig[i]-min_eig[i]);
}
/* Do the binning */
bref = 1/(BOLTZ*Tref);
snew(bE, n);
if (bGE || nenerT == 2)
{
Emin = 1e8;
for (j = 0; (j < n); j++)
{
if (bGE)
{
bE[j] = bref*enerT[0][j];
}
else
{
bE[j] = (bref - 1/(BOLTZ*enerT[1][j]))*enerT[0][j];
}
Emin = min(Emin, bE[j]);
}
}
else
{
Emin = 0;
}
len = 1;
for (i = 0; (i < neig); i++)
{
len = len*ibox[i];
}
printf("There are %d bins in the %d-dimensional histogram. Beta-Emin = %g\n",
len, neig, Emin);
snew(P, len);
snew(W, len);
snew(E, len);
snew(S, len);
snew(M, len);
snew(nbin, len);
snew(bindex, n);
/* Loop over projections */
for (j = 0; (j < n); j++)
{
/* Loop over dimensions */
bOutside = FALSE;
for (i = 0; (i < neig); i++)
{
nxyz[i] = bfac[i]*(eig[i][j]-min_eig[i]);
if (nxyz[i] < 0 || nxyz[i] >= ibox[i])
{
bOutside = TRUE;
}
}
if (!bOutside)
{
index = indexn(neig, ibox, nxyz);
range_check(index, 0, len);
/* Compute the exponential factor */
if (enerT)
{
efac = exp(-bE[j]+Emin);
}
else
{
efac = 1;
}
/* Apply the bin volume correction for a multi-dimensional distance */
for (i = 0; i < neig; i++)
{
if (idim[i] == 2)
{
efac /= eig[i][j];
}
else if (idim[i] == 3)
{
efac /= sqr(eig[i][j]);
}
else if (idim[i] == -1)
{
efac /= sin(DEG2RAD*eig[i][j]);
}
}
/* Update the probability */
P[index] += efac;
/* Update the energy */
if (enerT)
{
E[index] += enerT[0][j];
}
/* Statistics: which "structure" in which bin */
nbin[index]++;
bindex[j] = index;
}
}
/* Normalize probability */
normalize_p_e(len, P, nbin, E, pmin);
Pmax = 0;
/* Compute boundaries for the Free energy */
Wmin = 1e8;
imin = -1;
Wmax = -1e8;
/* Recompute Emin: it may have changed due to averaging */
Emin = 1e8;
Emax = -1e8;
for (i = 0; (i < len); i++)
{
if (P[i] != 0)
{
Pmax = max(P[i], Pmax);
W[i] = -BOLTZ*Tref*log(P[i]);
if (W[i] < Wmin)
{
Wmin = W[i];
imin = i;
}
Emin = min(E[i], Emin);
Emax = max(E[i], Emax);
Wmax = max(W[i], Wmax);
}
}
if (pmax > 0)
{
Pmax = pmax;
}
if (gmax > 0)
{
Wmax = gmax;
}
else
{
Wmax -= Wmin;
}
Winf = Wmax+1;
Einf = Emax+1;
Smin = Emin-Wmax;
Smax = Emax-Smin;
Sinf = Smax+1;
/* Write out the free energy as a function of bin index */
fp = ffopen(fn, "w");
for (i = 0; (i < len); i++)
{
if (P[i] != 0)
{
W[i] -= Wmin;
S[i] = E[i]-W[i]-Smin;
fprintf(fp, "%5d %10.5e %10.5e %10.5e\n", i, W[i], E[i], S[i]);
}
else
{
W[i] = Winf;
E[i] = Einf;
S[i] = Sinf;
}
}
ffclose(fp);
/* Organize the structures in the bins */
snew(b, 1);
snew(b->index, len+1);
snew(b->a, n);
b->index[0] = 0;
for (i = 0; (i < len); i++)
{
b->index[i+1] = b->index[i]+nbin[i];
nbin[i] = 0;
}
for (i = 0; (i < n); i++)
{
bi = bindex[i];
b->a[b->index[bi]+nbin[bi]] = i;
nbin[bi]++;
}
/* Consistency check */
/* This no longer applies when we allow the plot to be smaller
than the sampled space.
for(i=0; (i<len); i++) {
if (nbin[i] != (b->index[i+1] - b->index[i]))
gmx_fatal(FARGS,"nbin[%d] = %d, should be %d",i,nbin[i],
b->index[i+1] - b->index[i]);
}
*/
/* Write the index file */
fp = ffopen(ndx, "w");
for (i = 0; (i < len); i++)
{
if (nbin[i] > 0)
{
fprintf(fp, "[ %d ]\n", i);
for (j = b->index[i]; (j < b->index[i+1]); j++)
{
fprintf(fp, "%d\n", b->a[j]+1);
}
}
}
ffclose(fp);
snew(axis_x, ibox[0]+1);
snew(axis_y, ibox[1]+1);
snew(axis_z, ibox[2]+1);
maxbox = max(ibox[0], max(ibox[1], ibox[2]));
snew(PP, maxbox*maxbox);
snew(WW, maxbox*maxbox);
snew(EE, maxbox*maxbox);
snew(SS, maxbox*maxbox);
for (i = 0; (i < min(neig, 3)); i++)
{
switch (i)
{
case 0: axis = axis_x; break;
case 1: axis = axis_y; break;
case 2: axis = axis_z; break;
default: break;
}
for (j = 0; j <= ibox[i]; j++)
{
axis[j] = min_eig[i] + j/bfac[i];
}
}
if (map)
{
snew(M, len);
snew(MM, maxbox*maxbox);
for (i = 0; (i < ibox[0]); i++)
{
MM[i] = &(M[i*ibox[1]]);
}
Mmin = 1e8;
Mmax = -1e8;
for (i = 0; (i < nmap); i++)
{
Mmin = min(Mmin, map[0][i]);
Mmax = max(Mmax, map[0][i]);
}
Minf = Mmax*1.05;
for (i = 0; (i < len); i++)
{
M[i] = Minf;
}
for (i = 0; (i < nmap); i++)
{
index = gmx_nint(mapindex[i]);
if (index >= len)
{
gmx_fatal(FARGS, "Number of bins in file from -mdata option does not correspond to current analysis");
}
if (P[index] != 0)
{
M[index] = map[0][i];
}
}
}
else
{
MM = NULL;
Minf = NOTSET;
}
pick_minima(logf, ibox, neig, len, W);
if (gmax <= 0)
{
gmax = Winf;
}
flags = MAT_SPATIAL_X | MAT_SPATIAL_Y;
if (neig == 2)
{
/* Dump to XPM file */
snew(PP, ibox[0]);
for (i = 0; (i < ibox[0]); i++)
{
snew(PP[i], ibox[1]);
for (j = 0; j < ibox[1]; j++)
{
PP[i][j] = P[i*ibox[1]+j];
}
WW[i] = &(W[i*ibox[1]]);
EE[i] = &(E[i*ibox[1]]);
SS[i] = &(S[i*ibox[1]]);
}
fp = ffopen(xpmP, "w");
write_xpm(fp, flags, "Probability Distribution", "", "PC1", "PC2",
ibox[0], ibox[1], axis_x, axis_y, PP, 0, Pmax, rlo, rhi, &nlevels);
ffclose(fp);
fp = ffopen(xpm, "w");
write_xpm(fp, flags, "Gibbs Energy Landscape", "G (kJ/mol)", "PC1", "PC2",
ibox[0], ibox[1], axis_x, axis_y, WW, 0, gmax, rlo, rhi, &nlevels);
ffclose(fp);
fp = ffopen(xpm2, "w");
write_xpm(fp, flags, "Enthalpy Landscape", "H (kJ/mol)", "PC1", "PC2",
ibox[0], ibox[1], axis_x, axis_y, EE,
emin ? *emin : Emin, emax ? *emax : Einf, rlo, rhi, &nlevels);
ffclose(fp);
fp = ffopen(xpm3, "w");
write_xpm(fp, flags, "Entropy Landscape", "TDS (kJ/mol)", "PC1", "PC2",
ibox[0], ibox[1], axis_x, axis_y, SS, 0, Sinf, rlo, rhi, &nlevels);
ffclose(fp);
if (map)
{
fp = ffopen(xpm4, "w");
write_xpm(fp, flags, "Custom Landscape", mname, "PC1", "PC2",
ibox[0], ibox[1], axis_x, axis_y, MM, 0, Minf, rlo, rhi, &nlevels);
ffclose(fp);
}
}
else if (neig == 3)
{
/* Dump to PDB file */
fp = ffopen(pdb, "w");
for (i = 0; (i < ibox[0]); i++)
{
xxx[XX] = 3*(i+0.5-ibox[0]/2);
for (j = 0; (j < ibox[1]); j++)
{
xxx[YY] = 3*(j+0.5-ibox[1]/2);
for (k = 0; (k < ibox[2]); k++)
{
xxx[ZZ] = 3*(k+0.5-ibox[2]/2);
index = index3(ibox, i, j, k);
if (P[index] > 0)
{
fprintf(fp, "%-6s%5u %-4.4s%3.3s %4d %8.3f%8.3f%8.3f%6.2f%6.2f\n",
"ATOM", (index+1) %10000, "H", "H", (index+1)%10000,
xxx[XX], xxx[YY], xxx[ZZ], 1.0, W[index]);
}
}
}
}
ffclose(fp);
write_xplor("out.xplor", W, ibox, min_eig, max_eig);
if (map)
{
write_xplor("user.xplor", M, ibox, min_eig, max_eig);
}
nxyz[XX] = imin/(ibox[1]*ibox[2]);
nxyz[YY] = (imin-nxyz[XX]*ibox[1]*ibox[2])/ibox[2];
nxyz[ZZ] = imin % ibox[2];
for (i = 0; (i < ibox[0]); i++)
{
snew(WW[i], maxbox);
for (j = 0; (j < ibox[1]); j++)
{
WW[i][j] = W[index3(ibox, i, j, nxyz[ZZ])];
}
}
snew(buf, strlen(xpm)+4);
sprintf(buf, "%s", xpm);
sprintf(&buf[strlen(xpm)-4], "12.xpm");
fp = ffopen(buf, "w");
write_xpm(fp, flags, "Gibbs Energy Landscape", "W (kJ/mol)", "PC1", "PC2",
ibox[0], ibox[1], axis_x, axis_y, WW, 0, gmax, rlo, rhi, &nlevels);
ffclose(fp);
for (i = 0; (i < ibox[0]); i++)
{
for (j = 0; (j < ibox[2]); j++)
{
WW[i][j] = W[index3(ibox, i, nxyz[YY], j)];
}
}
sprintf(&buf[strlen(xpm)-4], "13.xpm");
fp = ffopen(buf, "w");
write_xpm(fp, flags, "SHAM Energy Landscape", "kJ/mol", "PC1", "PC3",
ibox[0], ibox[2], axis_x, axis_z, WW, 0, gmax, rlo, rhi, &nlevels);
ffclose(fp);
for (i = 0; (i < ibox[1]); i++)
{
for (j = 0; (j < ibox[2]); j++)
{
WW[i][j] = W[index3(ibox, nxyz[XX], i, j)];
}
}
sprintf(&buf[strlen(xpm)-4], "23.xpm");
fp = ffopen(buf, "w");
write_xpm(fp, flags, "SHAM Energy Landscape", "kJ/mol", "PC2", "PC3",
ibox[1], ibox[2], axis_y, axis_z, WW, 0, gmax, rlo, rhi, &nlevels);
ffclose(fp);
sfree(buf);
}
if (map)
{
sfree(MM);
sfree(M);
}
}
