static void upd_nbfplj(FILE *log,real *nbfp,int atnr,real f6[],real f12[],
int combrule)
{
double *sigma,*epsilon,c6,c12,eps,sig,sig6;
int n,m,k;
/* Update the nonbonded force parameters */
switch (combrule) {
case 1:
for(k=n=0; (n<atnr); n++) {
for(m=0; (m<atnr); m++,k++) {
C6 (nbfp,atnr,n,m) *= f6[k];
C12(nbfp,atnr,n,m) *= f12[k];
}
}
break;
case 2:
case 3:
/* Convert to sigma and epsilon */
snew(sigma,atnr);
snew(epsilon,atnr);
for(n=0; (n<atnr); n++) {
k = n*(atnr+1);
c6 = C6 (nbfp,atnr,n,n) * f6[k];
c12 = C12(nbfp,atnr,n,n) * f12[k];
if ((c6 == 0) || (c12 == 0))
gmx_fatal(FARGS,"You can not use combination rule %d with zero C6 (%f) or C12 (%f)",combrule,c6,c12);
sigma[n] = pow(c12/c6,1.0/6.0);
epsilon[n] = 0.25*(c6*c6/c12);
}
for(k=n=0; (n<atnr); n++) {
for(m=0; (m<atnr); m++,k++) {
eps = sqrt(epsilon[n]*epsilon[m]);
if (combrule == 2)
sig = 0.5*(sigma[n]+sigma[m]);
else
sig = sqrt(sigma[n]*sigma[m]);
sig6 = pow(sig,6.0);
/* nbfp now includes the 6.0/12.0 derivative prefactors */
C6 (nbfp,atnr,n,m) = 4*eps*sig6/6.0;
C12(nbfp,atnr,n,m) = 4*eps*sig6*sig6/12.0;
}
}
sfree(sigma);
sfree(epsilon);
break;
default:
gmx_fatal(FARGS,"Combination rule should be 1,2 or 3 instead of %d",
combrule);
}
}
void graphics::NgoiNhaTiHon(QPainter& painter)
{
QPoint A(150,450);
QPoint B(350,450);
QPoint C(350,200);
QPoint D(250,100);
QPoint E(150,200);
QPolygon poly1;
poly1 << A << B << C << D << E;
painter.drawPolygon(poly1);
// cai cua
QPoint A1(250,450);
QPoint B1(250,300);
QPoint C1(200,300);
QPoint D1(200,450);
QPolygon poly11;
poly11 << A1 << B1 << C1 << D1;
painter.drawPolygon(poly11);
painter.drawRect(300,250,30,30);
// ong khoi
QPoint A12(200,150);
QPoint B12(200,90);
QPoint C12(175,90);
QPoint D12(175,175);
QPolygon poly12;
poly12 << A12 << B12 << C12 << D12;
painter.drawPolyline(poly12);
}
static real *mk_nbfp(t_idef *idef,bool bBHAM)
{
real *nbfp;
int i,j,k,atnr;
atnr=idef->atnr;
if (bBHAM) {
snew(nbfp,3*atnr*atnr);
for(i=k=0; (i<atnr); i++) {
for(j=0; (j<atnr); j++,k++) {
BHAMA(nbfp,atnr,i,j) = idef->iparams[k].bham.a;
BHAMB(nbfp,atnr,i,j) = idef->iparams[k].bham.b;
BHAMC(nbfp,atnr,i,j) = idef->iparams[k].bham.c;
}
}
}
else {
snew(nbfp,2*atnr*atnr);
for(i=k=0; (i<atnr); i++) {
for(j=0; (j<atnr); j++,k++) {
C6(nbfp,atnr,i,j) = idef->iparams[k].lj.c6;
C12(nbfp,atnr,i,j) = idef->iparams[k].lj.c12;
}
}
}
return nbfp;
}
static void pr_nbfp(FILE *fp,real *nbfp,bool bBHAM,int atnr)
{
int i,j;
if(fp)
{
for(i=0; (i<atnr); i++) {
for(j=0; (j<atnr); j++) {
fprintf(fp,"%2d - %2d",i,j);
if (bBHAM)
fprintf(fp," a=%10g, b=%10g, c=%10g\n",BHAMA(nbfp,atnr,i,j),
BHAMB(nbfp,atnr,i,j),BHAMC(nbfp,atnr,i,j));
else
fprintf(fp," c6=%10g, c12=%10g\n",C6(nbfp,atnr,i,j),
C12(nbfp,atnr,i,j));
}
}
}
}
void update_QMMMrec(t_commrec *cr,
t_forcerec *fr,
rvec x[],
t_mdatoms *md,
matrix box,
gmx_localtop_t *top)
{
/* updates the coordinates of both QM atoms and MM atoms and stores
* them in the QMMMrec.
*
* NOTE: is NOT yet working if there are no PBC. Also in ns.c, simple
* ns needs to be fixed!
*/
int
mm_max=0,mm_nr=0,mm_nr_new,i,j,is,k,shift;
t_j_particle
*mm_j_particles=NULL,*qm_i_particles=NULL;
t_QMMMrec
*qr;
t_nblist
QMMMlist;
rvec
dx,crd;
int
*MMatoms;
t_QMrec
*qm;
t_MMrec
*mm;
t_pbc
pbc;
int
*parallelMMarray=NULL;
real
c12au,c6au;
c6au = (HARTREE2KJ*AVOGADRO*pow(BOHR2NM,6));
c12au = (HARTREE2KJ*AVOGADRO*pow(BOHR2NM,12));
/* every cpu has this array. On every processor we fill this array
* with 1's and 0's. 1's indicate the atoms is a QM atom on the
* current cpu in a later stage these arrays are all summed. indexes
* > 0 indicate the atom is a QM atom. Every node therefore knows
* whcih atoms are part of the QM subsystem.
*/
/* copy some pointers */
qr = fr->qr;
mm = qr->mm;
QMMMlist = fr->QMMMlist;
/* init_pbc(box); needs to be called first, see pbc.h */
set_pbc_dd(&pbc,fr->ePBC,DOMAINDECOMP(cr) ? cr->dd : NULL,FALSE,box);
/* only in standard (normal) QMMM we need the neighbouring MM
* particles to provide a electric field of point charges for the QM
* atoms.
*/
if(qr->QMMMscheme==eQMMMschemenormal){ /* also implies 1 QM-layer */
/* we NOW create/update a number of QMMMrec entries:
*
* 1) the shiftQM, containing the shifts of the QM atoms
*
* 2) the indexMM array, containing the index of the MM atoms
*
* 3) the shiftMM, containing the shifts of the MM atoms
*
* 4) the shifted coordinates of the MM atoms
*
* the shifts are used for computing virial of the QM/MM particles.
*/
qm = qr->qm[0]; /* in case of normal QMMM, there is only one group */
snew(qm_i_particles,QMMMlist.nri);
if(QMMMlist.nri){
qm_i_particles[0].shift = XYZ2IS(0,0,0);
for(i=0;i<QMMMlist.nri;i++){
qm_i_particles[i].j = QMMMlist.iinr[i];
if(i){
qm_i_particles[i].shift = pbc_dx_aiuc(&pbc,x[QMMMlist.iinr[0]],
x[QMMMlist.iinr[i]],dx);
}
/* However, since nri >= nrQMatoms, we do a quicksort, and throw
* out double, triple, etc. entries later, as we do for the MM
* list too.
*/
/* compute the shift for the MM j-particles with respect to
* the QM i-particle and store them.
*/
crd[0] = IS2X(QMMMlist.shift[i]) + IS2X(qm_i_particles[i].shift);
crd[1] = IS2Y(QMMMlist.shift[i]) + IS2Y(qm_i_particles[i].shift);
crd[2] = IS2Z(QMMMlist.shift[i]) + IS2Z(qm_i_particles[i].shift);
is = XYZ2IS(crd[0],crd[1],crd[2]);
for(j=QMMMlist.jindex[i];
j<QMMMlist.jindex[i+1];
j++){
if(mm_nr >= mm_max){
mm_max += 1000;
srenew(mm_j_particles,mm_max);
}
mm_j_particles[mm_nr].j = QMMMlist.jjnr[j];
mm_j_particles[mm_nr].shift = is;
mm_nr++;
}
}
/* quicksort QM and MM shift arrays and throw away multiple entries */
qsort(qm_i_particles,QMMMlist.nri,
(size_t)sizeof(qm_i_particles[0]),
struct_comp);
qsort(mm_j_particles,mm_nr,
(size_t)sizeof(mm_j_particles[0]),
struct_comp);
/* remove multiples in the QM shift array, since in init_QMMM() we
* went through the atom numbers from 0 to md.nr, the order sorted
* here matches the one of QMindex already.
*/
j=0;
for(i=0;i<QMMMlist.nri;i++){
if (i==0 || qm_i_particles[i].j!=qm_i_particles[i-1].j){
qm_i_particles[j++] = qm_i_particles[i];
}
}
mm_nr_new = 0;
if(qm->bTS||qm->bOPT){
/* only remove double entries for the MM array */
for(i=0;i<mm_nr;i++){
if((i==0 || mm_j_particles[i].j!=mm_j_particles[i-1].j)
&& !md->bQM[mm_j_particles[i].j]){
mm_j_particles[mm_nr_new++] = mm_j_particles[i];
}
}
}
/* we also remove mm atoms that have no charges!
* actually this is already done in the ns.c
*/
else{
for(i=0;i<mm_nr;i++){
if((i==0 || mm_j_particles[i].j!=mm_j_particles[i-1].j)
&& !md->bQM[mm_j_particles[i].j]
&& (md->chargeA[mm_j_particles[i].j]
|| (md->chargeB && md->chargeB[mm_j_particles[i].j]))) {
mm_j_particles[mm_nr_new++] = mm_j_particles[i];
}
}
}
mm_nr = mm_nr_new;
/* store the data retrieved above into the QMMMrec
*/
k=0;
/* Keep the compiler happy,
* shift will always be set in the loop for i=0
*/
shift = 0;
for(i=0;i<qm->nrQMatoms;i++){
/* not all qm particles might have appeared as i
* particles. They might have been part of the same charge
* group for instance.
*/
if (qm->indexQM[i] == qm_i_particles[k].j) {
shift = qm_i_particles[k++].shift;
}
/* use previous shift, assuming they belong the same charge
* group anyway,
*/
qm->shiftQM[i] = shift;
}
}
/* parallel excecution */
if(PAR(cr)){
snew(parallelMMarray,2*(md->nr));
/* only MM particles have a 1 at their atomnumber. The second part
* of the array contains the shifts. Thus:
* p[i]=1/0 depending on wether atomnumber i is a MM particle in the QM
* step or not. p[i+md->nr] is the shift of atomnumber i.
*/
for(i=0;i<2*(md->nr);i++){
parallelMMarray[i]=0;
}
for(i=0;i<mm_nr;i++){
parallelMMarray[mm_j_particles[i].j]=1;
parallelMMarray[mm_j_particles[i].j+(md->nr)]=mm_j_particles[i].shift;
}
gmx_sumi(md->nr,parallelMMarray,cr);
mm_nr=0;
mm_max = 0;
for(i=0;i<md->nr;i++){
if(parallelMMarray[i]){
if(mm_nr >= mm_max){
mm_max += 1000;
srenew(mm->indexMM,mm_max);
srenew(mm->shiftMM,mm_max);
}
mm->indexMM[mm_nr] = i;
mm->shiftMM[mm_nr++]= parallelMMarray[i+md->nr]/parallelMMarray[i];
}
}
mm->nrMMatoms=mm_nr;
free(parallelMMarray);
}
/* serial execution */
else{
mm->nrMMatoms = mm_nr;
srenew(mm->shiftMM,mm_nr);
srenew(mm->indexMM,mm_nr);
for(i=0;i<mm_nr;i++){
mm->indexMM[i]=mm_j_particles[i].j;
mm->shiftMM[i]=mm_j_particles[i].shift;
}
}
/* (re) allocate memory for the MM coordiate array. The QM
* coordinate array was already allocated in init_QMMM, and is
* only (re)filled in the update_QMMM_coordinates routine
*/
srenew(mm->xMM,mm->nrMMatoms);
/* now we (re) fill the array that contains the MM charges with
* the forcefield charges. If requested, these charges will be
* scaled by a factor
*/
srenew(mm->MMcharges,mm->nrMMatoms);
for(i=0;i<mm->nrMMatoms;i++){/* no free energy yet */
mm->MMcharges[i]=md->chargeA[mm->indexMM[i]]*mm->scalefactor;
}
if(qm->bTS||qm->bOPT){
/* store (copy) the c6 and c12 parameters into the MMrec struct
*/
srenew(mm->c6,mm->nrMMatoms);
srenew(mm->c12,mm->nrMMatoms);
for (i=0;i<mm->nrMMatoms;i++){
mm->c6[i] = C6(fr->nbfp,top->idef.atnr,
md->typeA[mm->indexMM[i]],
md->typeA[mm->indexMM[i]])/c6au;
mm->c12[i] =C12(fr->nbfp,top->idef.atnr,
md->typeA[mm->indexMM[i]],
md->typeA[mm->indexMM[i]])/c12au;
}
punch_QMMM_excl(qr->qm[0],mm,&(top->excls));
}
/* the next routine fills the coordinate fields in the QMMM rec of
* both the qunatum atoms and the MM atoms, using the shifts
* calculated above.
*/
update_QMMM_coord(x,fr,qr->qm[0],qr->mm);
free(qm_i_particles);
free(mm_j_particles);
}
else { /* ONIOM */ /* ????? */
mm->nrMMatoms=0;
/* do for each layer */
for (j=0;j<qr->nrQMlayers;j++){
qm = qr->qm[j];
qm->shiftQM[0]=XYZ2IS(0,0,0);
for(i=1;i<qm->nrQMatoms;i++){
qm->shiftQM[i] = pbc_dx_aiuc(&pbc,x[qm->indexQM[0]],x[qm->indexQM[i]],
dx);
}
update_QMMM_coord(x,fr,qm,mm);
}
}
} /* update_QMMM_rec */
void init_QMMMrec(t_commrec *cr,
matrix box,
gmx_mtop_t *mtop,
t_inputrec *ir,
t_forcerec *fr)
{
/* we put the atomsnumbers of atoms that belong to the QMMM group in
* an array that will be copied later to QMMMrec->indexQM[..]. Also
* it will be used to create an QMMMrec->bQMMM index array that
* simply contains true/false for QM and MM (the other) atoms.
*/
gmx_groups_t *groups;
atom_id *qm_arr=NULL,vsite,ai,aj;
int qm_max=0,qm_nr=0,i,j,jmax,k,l,nrvsite2=0;
t_QMMMrec *qr;
t_MMrec *mm;
t_iatom *iatoms;
real c12au,c6au;
gmx_mtop_atomloop_all_t aloop;
t_atom *atom;
gmx_mtop_ilistloop_all_t iloop;
int a_offset;
t_ilist *ilist_mol;
c6au = (HARTREE2KJ*AVOGADRO*pow(BOHR2NM,6));
c12au = (HARTREE2KJ*AVOGADRO*pow(BOHR2NM,12));
fprintf(stderr,"there we go!\n");
/* Make a local copy of the QMMMrec */
qr = fr->qr;
/* bQMMM[..] is an array containing TRUE/FALSE for atoms that are
* QM/not QM. We first set all elemenst at false. Afterwards we use
* the qm_arr (=MMrec->indexQM) to changes the elements
* corresponding to the QM atoms at TRUE. */
qr->QMMMscheme = ir->QMMMscheme;
/* we take the possibility into account that a user has
* defined more than one QM group:
*/
/* an ugly work-around in case there is only one group In this case
* the whole system is treated as QM. Otherwise the second group is
* always the rest of the total system and is treated as MM.
*/
/* small problem if there is only QM.... so no MM */
jmax = ir->opts.ngQM;
if(qr->QMMMscheme==eQMMMschemeoniom)
qr->nrQMlayers = jmax;
else
qr->nrQMlayers = 1;
groups = &mtop->groups;
/* there are jmax groups of QM atoms. In case of multiple QM groups
* I assume that the users wants to do ONIOM. However, maybe it
* should also be possible to define more than one QM subsystem with
* independent neighbourlists. I have to think about
* that.. 11-11-2003
*/
snew(qr->qm,jmax);
for(j=0;j<jmax;j++){
/* new layer */
aloop = gmx_mtop_atomloop_all_init(mtop);
while (gmx_mtop_atomloop_all_next(aloop,&i,&atom)) {
if(qm_nr >= qm_max){
qm_max += 1000;
srenew(qm_arr,qm_max);
}
if (ggrpnr(groups,egcQMMM ,i) == j) {
/* hack for tip4p */
qm_arr[qm_nr++] = i;
}
}
if(qr->QMMMscheme==eQMMMschemeoniom){
/* add the atoms to the bQMMM array
*/
/* I assume that users specify the QM groups from small to
* big(ger) in the mdp file
*/
qr->qm[j] = mk_QMrec();
/* we need to throw out link atoms that in the previous layer
* existed to separate this QMlayer from the previous
* QMlayer. We use the iatoms array in the idef for that
* purpose. If all atoms defining the current Link Atom (Dummy2)
* are part of the current QM layer it needs to be removed from
* qm_arr[]. */
iloop = gmx_mtop_ilistloop_all_init(mtop);
while (gmx_mtop_ilistloop_all_next(iloop,&ilist_mol,&a_offset)) {
nrvsite2 = ilist_mol[F_VSITE2].nr;
iatoms = ilist_mol[F_VSITE2].iatoms;
for(k=0; k<nrvsite2; k+=4) {
vsite = a_offset + iatoms[k+1]; /* the vsite */
ai = a_offset + iatoms[k+2]; /* constructing atom */
aj = a_offset + iatoms[k+3]; /* constructing atom */
if (ggrpnr(groups, egcQMMM, vsite) == ggrpnr(groups, egcQMMM, ai)
&&
ggrpnr(groups, egcQMMM, vsite) == ggrpnr(groups, egcQMMM, aj)) {
/* this dummy link atom needs to be removed from the qm_arr
* before making the QMrec of this layer!
*/
for(i=0;i<qm_nr;i++){
if(qm_arr[i]==vsite){
/* drop the element */
for(l=i;l<qm_nr;l++){
qm_arr[l]=qm_arr[l+1];
}
qm_nr--;
}
}
}
}
}
/* store QM atoms in this layer in the QMrec and initialise layer
*/
init_QMrec(j,qr->qm[j],qm_nr,qm_arr,mtop,ir);
/* we now store the LJ C6 and C12 parameters in QM rec in case
* we need to do an optimization
*/
if(qr->qm[j]->bOPT || qr->qm[j]->bTS){
for(i=0;i<qm_nr;i++){
qr->qm[j]->c6[i] = C6(fr->nbfp,mtop->ffparams.atnr,
atom->type,atom->type)/c6au;
qr->qm[j]->c12[i] = C12(fr->nbfp,mtop->ffparams.atnr,
atom->type,atom->type)/c12au;
}
}
/* now we check for frontier QM atoms. These occur in pairs that
* construct the vsite
*/
iloop = gmx_mtop_ilistloop_all_init(mtop);
while (gmx_mtop_ilistloop_all_next(iloop,&ilist_mol,&a_offset)) {
nrvsite2 = ilist_mol[F_VSITE2].nr;
iatoms = ilist_mol[F_VSITE2].iatoms;
for(k=0; k<nrvsite2; k+=4){
vsite = a_offset + iatoms[k+1]; /* the vsite */
ai = a_offset + iatoms[k+2]; /* constructing atom */
aj = a_offset + iatoms[k+3]; /* constructing atom */
if(ggrpnr(groups,egcQMMM,ai) < (groups->grps[egcQMMM].nr-1) &&
(ggrpnr(groups,egcQMMM,aj) >= (groups->grps[egcQMMM].nr-1))){
/* mark ai as frontier atom */
for(i=0;i<qm_nr;i++){
if( (qm_arr[i]==ai) || (qm_arr[i]==vsite) ){
qr->qm[j]->frontatoms[i]=TRUE;
}
}
}
else if(ggrpnr(groups,egcQMMM,aj) < (groups->grps[egcQMMM].nr-1) &&
(ggrpnr(groups,egcQMMM,ai) >= (groups->grps[egcQMMM].nr-1))){
/* mark aj as frontier atom */
for(i=0;i<qm_nr;i++){
if( (qm_arr[i]==aj) || (qm_arr[i]==vsite)){
qr->qm[j]->frontatoms[i]=TRUE;
}
}
}
}
}
}
}
if(qr->QMMMscheme!=eQMMMschemeoniom){
/* standard QMMM, all layers are merged together so there is one QM
* subsystem and one MM subsystem.
* Also we set the charges to zero in the md->charge arrays to prevent
* the innerloops from doubly counting the electostatic QM MM interaction
*/
for (k=0;k<qm_nr;k++){
gmx_mtop_atomnr_to_atom(mtop,qm_arr[k],&atom);
atom->q = 0.0;
atom->qB = 0.0;
}
qr->qm[0] = mk_QMrec();
/* store QM atoms in the QMrec and initialise
*/
init_QMrec(0,qr->qm[0],qm_nr,qm_arr,mtop,ir);
if(qr->qm[0]->bOPT || qr->qm[0]->bTS){
for(i=0;i<qm_nr;i++){
gmx_mtop_atomnr_to_atom(mtop,qm_arr[i],&atom);
qr->qm[0]->c6[i] = C6(fr->nbfp,mtop->ffparams.atnr,
atom->type,atom->type)/c6au;
qr->qm[0]->c12[i] = C12(fr->nbfp,mtop->ffparams.atnr,
atom->type,atom->type)/c12au;
}
}
/* find frontier atoms and mark them true in the frontieratoms array.
*/
for(i=0;i<qm_nr;i++) {
gmx_mtop_atomnr_to_ilist(mtop,qm_arr[i],&ilist_mol,&a_offset);
nrvsite2 = ilist_mol[F_VSITE2].nr;
iatoms = ilist_mol[F_VSITE2].iatoms;
for(k=0;k<nrvsite2;k+=4){
vsite = a_offset + iatoms[k+1]; /* the vsite */
ai = a_offset + iatoms[k+2]; /* constructing atom */
aj = a_offset + iatoms[k+3]; /* constructing atom */
if(ggrpnr(groups,egcQMMM,ai) < (groups->grps[egcQMMM].nr-1) &&
(ggrpnr(groups,egcQMMM,aj) >= (groups->grps[egcQMMM].nr-1))){
/* mark ai as frontier atom */
if ( (qm_arr[i]==ai) || (qm_arr[i]==vsite) ){
qr->qm[0]->frontatoms[i]=TRUE;
}
}
else if (ggrpnr(groups,egcQMMM,aj) < (groups->grps[egcQMMM].nr-1) &&
(ggrpnr(groups,egcQMMM,ai) >=(groups->grps[egcQMMM].nr-1))) {
/* mark aj as frontier atom */
if ( (qm_arr[i]==aj) || (qm_arr[i]==vsite) ){
qr->qm[0]->frontatoms[i]=TRUE;
}
}
}
}
/* MM rec creation */
mm = mk_MMrec();
mm->scalefactor = ir->scalefactor;
mm->nrMMatoms = (mtop->natoms)-(qr->qm[0]->nrQMatoms); /* rest of the atoms */
qr->mm = mm;
} else {/* ONIOM */
/* MM rec creation */
mm = mk_MMrec();
mm->scalefactor = ir->scalefactor;
mm->nrMMatoms = 0;
qr->mm = mm;
}
/* these variables get updated in the update QMMMrec */
if(qr->nrQMlayers==1){
/* with only one layer there is only one initialisation
* needed. Multilayer is a bit more complicated as it requires
* re-initialisation at every step of the simulation. This is due
* to the use of COMMON blocks in the fortran QM subroutines.
*/
if (qr->qm[0]->QMmethod<eQMmethodRHF)
{
#ifdef GMX_QMMM_MOPAC
/* semi-empiprical 1-layer ONIOM calculation requested (mopac93) */
init_mopac(cr,qr->qm[0],qr->mm);
#else
gmx_fatal(FARGS,"Semi-empirical QM only supported with Mopac.");
#endif
}
else
{
/* ab initio calculation requested (gamess/gaussian/ORCA) */
#ifdef GMX_QMMM_GAMESS
init_gamess(cr,qr->qm[0],qr->mm);
#elif defined GMX_QMMM_GAUSSIAN
init_gaussian(cr,qr->qm[0],qr->mm);
#elif defined GMX_QMMM_ORCA
init_orca(cr,qr->qm[0],qr->mm);
#else
gmx_fatal(FARGS,"Ab-initio calculation only supported with Gamess, Gaussian or ORCA.");
#endif
}
}
} /* init_QMMMrec */
inline void
GemmNNDot
( T alpha, const DistMatrix<T>& A,
const DistMatrix<T>& B,
T beta, DistMatrix<T>& C )
{
#ifndef RELEASE
PushCallStack("internal::GemmNNDot");
if( A.Grid() != B.Grid() || B.Grid() != C.Grid() )
throw std::logic_error
("{A,B,C} must be distributed over the same grid");
if( A.Height() != C.Height() ||
B.Width() != C.Width() ||
A.Width() != B.Height() )
{
std::ostringstream msg;
msg << "Nonconformal GemmNNDot: \n"
<< " A ~ " << A.Height() << " x " << A.Width() << "\n"
<< " B ~ " << B.Height() << " x " << B.Width() << "\n"
<< " C ~ " << C.Height() << " x " << C.Width() << "\n";
throw std::logic_error( msg.str().c_str() );
}
#endif
const Grid& g = A.Grid();
if( A.Height() > B.Width() )
{
// Matrix views
DistMatrix<T> AT(g), AB(g),
A0(g), A1(g), A2(g);
DistMatrix<T> BL(g), B0(g),
BR(g), B1(g),
B2(g);
DistMatrix<T> CT(g), C0(g), C1L(g), C1R(g),
CB(g), C1(g), C10(g), C11(g), C12(g),
C2(g);
// Temporary distributions
DistMatrix<T,STAR,VC> A1_STAR_VC(g);
DistMatrix<T,VC,STAR> B1_VC_STAR(g);
DistMatrix<T,STAR,STAR> C11_STAR_STAR(g);
// Star the algorithm
Scale( beta, C );
LockedPartitionDown
( A, AT,
AB, 0 );
PartitionDown
( C, CT,
CB, 0 );
while( AB.Height() > 0 )
{
LockedRepartitionDown
( AT, A0,
/**/ /**/
A1,
AB, A2 );
RepartitionDown
( CT, C0,
/**/ /**/
C1,
CB, C2 );
A1_STAR_VC = A1;
B1_VC_STAR.AlignWith( A1_STAR_VC );
LockedPartitionRight( B, BL, BR, 0 );
PartitionRight( C1, C1L, C1R, 0 );
while( BR.Width() > 0 )
{
LockedRepartitionRight
( BL, /**/ BR,
B0, /**/ B1, B2 );
RepartitionRight
( C1L, /**/ C1R,
C10, /**/ C11, C12 );
Zeros( C11.Height(), C11.Width(), C11_STAR_STAR );
//------------------------------------------------------------//
B1_VC_STAR = B1;
LocalGemm
( NORMAL, NORMAL,
alpha, A1_STAR_VC, B1_VC_STAR, T(0), C11_STAR_STAR );
C11.SumScatterUpdate( T(1), C11_STAR_STAR );
//------------------------------------------------------------//
SlideLockedPartitionRight
( BL, /**/ BR,
B0, B1, /**/ B2 );
SlidePartitionRight
( C1L, /**/ C1R,
C10, C11, /**/ C12 );
}
B1_VC_STAR.FreeAlignments();
SlideLockedPartitionDown
( AT, A0,
A1,
/**/ /**/
AB, A2 );
SlidePartitionDown
( CT, C0,
C1,
/**/ /**/
CB, C2 );
}
}
else
{
// Matrix views
DistMatrix<T> AT(g), AB(g),
A0(g), A1(g), A2(g);
DistMatrix<T> BL(g), B0(g),
BR(g), B1(g),
B2(g);
DistMatrix<T>
CL(g), CR(g), C1T(g), C01(g),
C0(g), C1(g), C2(g), C1B(g), C11(g),
C21(g);
// Temporary distributions
DistMatrix<T,STAR,VR> A1_STAR_VR(g);
DistMatrix<T,VR,STAR> B1_VR_STAR(g);
DistMatrix<T,STAR,STAR> C11_STAR_STAR(g);
// Star the algorithm
Scale( beta, C );
LockedPartitionRight( B, BL, BR, 0 );
PartitionRight( C, CL, CR, 0 );
while( BR.Width() > 0 )
{
LockedRepartitionRight
( BL, /**/ BR,
B0, /**/ B1, B2 );
RepartitionRight
( CL, /**/ CR,
C0, /**/ C1, C2 );
B1_VR_STAR = B1;
A1_STAR_VR.AlignWith( B1_VR_STAR );
LockedPartitionDown
( A, AT,
AB, 0 );
PartitionDown
( C1, C1T,
C1B, 0 );
while( AB.Height() > 0 )
{
LockedRepartitionDown
( AT, A0,
/**/ /**/
A1,
AB, A2 );
RepartitionDown
( C1T, C01,
/***/ /***/
C11,
C1B, C21 );
Zeros( C11.Height(), C11.Width(), C11_STAR_STAR );
//------------------------------------------------------------//
A1_STAR_VR = A1;
LocalGemm
( NORMAL, NORMAL,
alpha, A1_STAR_VR, B1_VR_STAR, T(0), C11_STAR_STAR );
C11.SumScatterUpdate( T(1), C11_STAR_STAR );
//------------------------------------------------------------//
SlideLockedPartitionDown
( AT, A0,
A1,
/**/ /**/
AB, A2 );
SlidePartitionDown
( C1T, C01,
C11,
/***/ /***/
C1B, C21 );
}
A1_STAR_VR.FreeAlignments();
SlideLockedPartitionRight
( BL, /**/ BR,
B0, B1, /**/ B2 );
SlidePartitionRight
( CL, /**/ CR,
C0, C1, /**/ C2 );
}
}
#ifndef RELEASE
PopCallStack();
#endif
}
void do_coupling(FILE *log,int nfile,t_filenm fnm[],
t_coupl_rec *tcr,real t,int step,real ener[],
t_forcerec *fr,t_inputrec *ir,bool bMaster,
t_mdatoms *md,t_idef *idef,real mu_aver,int nmols,
t_commrec *cr,matrix box,tensor virial,
tensor pres,rvec mu_tot,
rvec x[],rvec f[],bool bDoIt)
{
#define enm2Debye 48.0321
#define d2e(x) (x)/enm2Debye
#define enm2kjmol(x) (x)*0.0143952 /* = 2.0*4.0*M_PI*EPSILON0 */
static real *f6,*f12,*fa,*fb,*fc,*fq;
static bool bFirst = TRUE;
int i,j,ati,atj,atnr2,type,ftype;
real deviation[eoObsNR],prdev[eoObsNR],epot0,dist,rmsf;
real ff6,ff12,ffa,ffb,ffc,ffq,factor,dt,mu_ind;
real Epol,Eintern,Virial,muabs,xiH=-1,xiS=-1,xi6,xi12;
rvec fmol[2];
bool bTest,bPrint;
t_coupl_LJ *tclj;
t_coupl_BU *tcbu;
t_coupl_Q *tcq;
t_coupl_iparams *tip;
atnr2 = idef->atnr * idef->atnr;
if (bFirst) {
if (PAR(cr))
fprintf(log,"GCT: this is parallel\n");
else
fprintf(log,"GCT: this is not parallel\n");
fflush(log);
snew(f6, atnr2);
snew(f12,atnr2);
snew(fa, atnr2);
snew(fb, atnr2);
snew(fc, atnr2);
snew(fq, idef->atnr);
if (tcr->bVirial) {
int nrdf = 0;
real TTT = 0;
real Vol = det(box);
for(i=0; (i<ir->opts.ngtc); i++) {
nrdf += ir->opts.nrdf[i];
TTT += ir->opts.nrdf[i]*ir->opts.ref_t[i];
}
TTT /= nrdf;
/* Calculate reference virial from reference temperature and pressure */
tcr->ref_value[eoVir] = 0.5*BOLTZ*nrdf*TTT - (3.0/2.0)*
Vol*tcr->ref_value[eoPres];
fprintf(log,"GCT: TTT = %g, nrdf = %d, vir0 = %g, Vol = %g\n",
TTT,nrdf,tcr->ref_value[eoVir],Vol);
fflush(log);
}
bFirst = FALSE;
}
bPrint = MASTER(cr) && do_per_step(step,ir->nstlog);
dt = ir->delta_t;
/* Initiate coupling to the reference pressure and temperature to start
* coupling slowly.
*/
if (step == 0) {
for(i=0; (i<eoObsNR); i++)
tcr->av_value[i] = tcr->ref_value[i];
if ((tcr->ref_value[eoDipole]) != 0.0) {
mu_ind = mu_aver - d2e(tcr->ref_value[eoDipole]); /* in e nm */
Epol = mu_ind*mu_ind/(enm2kjmol(tcr->ref_value[eoPolarizability]));
tcr->av_value[eoEpot] -= Epol;
fprintf(log,"GCT: mu_aver = %g(D), mu_ind = %g(D), Epol = %g (kJ/mol)\n",
mu_aver*enm2Debye,mu_ind*enm2Debye,Epol);
}
}
/* We want to optimize the LJ params, usually to the Vaporization energy
* therefore we only count intermolecular degrees of freedom.
* Note that this is now optional. switch UseEinter to yes in your gct file
* if you want this.
*/
dist = calc_dist(log,x);
muabs = norm(mu_tot);
Eintern = Ecouple(tcr,ener)/nmols;
Virial = virial[XX][XX]+virial[YY][YY]+virial[ZZ][ZZ];
/*calc_force(md->nr,f,fmol);*/
clear_rvec(fmol[0]);
/* Use a memory of tcr->nmemory steps, so we actually couple to the
* average observable over the last tcr->nmemory steps. This may help
* in avoiding local minima in parameter space.
*/
set_act_value(tcr,eoPres, ener[F_PRES],step);
set_act_value(tcr,eoEpot, Eintern, step);
set_act_value(tcr,eoVir, Virial, step);
set_act_value(tcr,eoDist, dist, step);
set_act_value(tcr,eoMu, muabs, step);
set_act_value(tcr,eoFx, fmol[0][XX], step);
set_act_value(tcr,eoFy, fmol[0][YY], step);
set_act_value(tcr,eoFz, fmol[0][ZZ], step);
set_act_value(tcr,eoPx, pres[XX][XX],step);
set_act_value(tcr,eoPy, pres[YY][YY],step);
set_act_value(tcr,eoPz, pres[ZZ][ZZ],step);
epot0 = tcr->ref_value[eoEpot];
/* If dipole != 0.0 assume we want to use polarization corrected coupling */
if ((tcr->ref_value[eoDipole]) != 0.0) {
mu_ind = mu_aver - d2e(tcr->ref_value[eoDipole]); /* in e nm */
Epol = mu_ind*mu_ind/(enm2kjmol(tcr->ref_value[eoPolarizability]));
epot0 -= Epol;
if (debug) {
fprintf(debug,"mu_ind: %g (%g D) mu_aver: %g (%g D)\n",
mu_ind,mu_ind*enm2Debye,mu_aver,mu_aver*enm2Debye);
fprintf(debug,"Eref %g Epol %g Erunav %g Eact %g\n",
tcr->ref_value[eoEpot],Epol,tcr->av_value[eoEpot],
tcr->act_value[eoEpot]);
}
}
if (bPrint) {
pr_ff(tcr,t,idef,cr,nfile,fnm);
}
/* Calculate the deviation of average value from the target value */
for(i=0; (i<eoObsNR); i++) {
deviation[i] = calc_deviation(tcr->av_value[i],tcr->act_value[i],
tcr->ref_value[i]);
prdev[i] = tcr->ref_value[i] - tcr->act_value[i];
}
deviation[eoEpot] = calc_deviation(tcr->av_value[eoEpot],tcr->act_value[eoEpot],
epot0);
prdev[eoEpot] = epot0 - tcr->act_value[eoEpot];
if (bPrint)
pr_dev(tcr,t,prdev,cr,nfile,fnm);
/* First set all factors to 1 */
for(i=0; (i<atnr2); i++) {
f6[i] = f12[i] = fa[i] = fb[i] = fc[i] = 1.0;
}
for(i=0; (i<idef->atnr); i++)
fq[i] = 1.0;
/* Now compute the actual coupling compononents */
if (!fr->bBHAM) {
if (bDoIt) {
for(i=0; (i<tcr->nLJ); i++) {
tclj=&(tcr->tcLJ[i]);
ati=tclj->at_i;
atj=tclj->at_j;
ff6 = ff12 = 1.0;
if (tclj->eObs == eoForce) {
gmx_fatal(FARGS,"Hack code for this to work again ");
if (debug)
fprintf(debug,"Have computed derivatives: xiH = %g, xiS = %g\n",xiH,xiS);
if (ati == 1) {
/* Hydrogen */
ff12 += xiH;
}
else if (ati == 2) {
/* Shell */
ff12 += xiS;
}
else
gmx_fatal(FARGS,"No H, no Shell, edit code at %s, line %d\n",
__FILE__,__LINE__);
if (ff6 > 0)
set_factor_matrix(idef->atnr,f6, sqrt(ff6), ati,atj);
if (ff12 > 0)
set_factor_matrix(idef->atnr,f12,sqrt(ff12),ati,atj);
}
else {
if (debug)
fprintf(debug,"tcr->tcLJ[%d].xi_6 = %g, xi_12 = %g deviation = %g\n",i,
tclj->xi_6,tclj->xi_12,deviation[tclj->eObs]);
factor=deviation[tclj->eObs];
upd_f_value(log,idef->atnr,tclj->xi_6, dt,factor,f6, ati,atj);
upd_f_value(log,idef->atnr,tclj->xi_12,dt,factor,f12,ati,atj);
}
}
}
if (PAR(cr)) {
gprod(cr,atnr2,f6);
gprod(cr,atnr2,f12);
#ifdef DEBUGGCT
dump_fm(log,idef->atnr,f6,"f6");
dump_fm(log,idef->atnr,f12,"f12");
#endif
}
upd_nbfplj(log,fr->nbfp,idef->atnr,f6,f12,tcr->combrule);
/* Copy for printing */
for(i=0; (i<tcr->nLJ); i++) {
tclj=&(tcr->tcLJ[i]);
ati = tclj->at_i;
atj = tclj->at_j;
if (atj == -1)
atj = ati;
tclj->c6 = C6(fr->nbfp,fr->ntype,ati,atj);
tclj->c12 = C12(fr->nbfp,fr->ntype,ati,atj);
}
}
else {
if (bDoIt) {
for(i=0; (i<tcr->nBU); i++) {
tcbu = &(tcr->tcBU[i]);
factor = deviation[tcbu->eObs];
ati = tcbu->at_i;
atj = tcbu->at_j;
upd_f_value(log,idef->atnr,tcbu->xi_a,dt,factor,fa,ati,atj);
upd_f_value(log,idef->atnr,tcbu->xi_b,dt,factor,fb,ati,atj);
upd_f_value(log,idef->atnr,tcbu->xi_c,dt,factor,fc,ati,atj);
}
}
if (PAR(cr)) {
gprod(cr,atnr2,fa);
gprod(cr,atnr2,fb);
gprod(cr,atnr2,fc);
}
upd_nbfpbu(log,fr->nbfp,idef->atnr,fa,fb,fc);
/* Copy for printing */
for(i=0; (i<tcr->nBU); i++) {
tcbu=&(tcr->tcBU[i]);
ati = tcbu->at_i;
atj = tcbu->at_j;
if (atj == -1)
atj = ati;
tcbu->a = BHAMA(fr->nbfp,fr->ntype,ati,atj);
tcbu->b = BHAMB(fr->nbfp,fr->ntype,ati,atj);
tcbu->c = BHAMC(fr->nbfp,fr->ntype,ati,atj);
if (debug)
fprintf(debug,"buck (type=%d) = %e, %e, %e\n",
tcbu->at_i,tcbu->a,tcbu->b,tcbu->c);
}
}
if (bDoIt) {
for(i=0; (i<tcr->nQ); i++) {
tcq=&(tcr->tcQ[i]);
if (tcq->xi_Q)
ffq = 1.0 + (dt/tcq->xi_Q) * deviation[tcq->eObs];
else
ffq = 1.0;
fq[tcq->at_i] *= ffq;
}
}
if (PAR(cr))
gprod(cr,idef->atnr,fq);
for(j=0; (j<md->nr); j++) {
md->chargeA[j] *= fq[md->typeA[j]];
}
for(i=0; (i<tcr->nQ); i++) {
tcq=&(tcr->tcQ[i]);
for(j=0; (j<md->nr); j++) {
if (md->typeA[j] == tcq->at_i) {
tcq->Q = md->chargeA[j];
break;
}
}
if (j == md->nr)
gmx_fatal(FARGS,"Coupling type %d not found",tcq->at_i);
}
for(i=0; (i<tcr->nIP); i++) {
tip = &(tcr->tIP[i]);
type = tip->type;
ftype = idef->functype[type];
factor = dt*deviation[tip->eObs];
switch(ftype) {
case F_BONDS:
if (tip->xi.harmonic.krA) idef->iparams[type].harmonic.krA *= (1+factor/tip->xi.harmonic.krA);
if (tip->xi.harmonic.rA) idef->iparams[type].harmonic.rA *= (1+factor/tip->xi.harmonic.rA);
break;
default:
break;
}
tip->iprint=idef->iparams[type];
}
}
void sirius_v500(std::vector<Element>& the_ring) {
int harmonic_number = 864;
//double energy = 3e9;
// AC10_5
double qaf_strength = 2.536876;
double qad_strength = -2.730416;
double qbd2_strength = -3.961194;
double qbf_strength = 3.902838;
double qbd1_strength = -2.966239;
double qf1_strength = 2.367821;
double qf2_strength = 3.354286;
double qf3_strength = 3.080632;
double qf4_strength = 2.707639;
double sa1_strength = -115.7829759411277/2;
double sa2_strength = 49.50386128829739/2;
double sb1_strength = -214.5386552515188/2;
double sb2_strength = 133.1252391065637/2;
double sd1_strength = -302.6188062085843/2;
double sf1_strength = 369.5045185071228/2;
double sd2_strength = -164.3042864671946/2;
double sd3_strength = -289.9270429064217/2;
double sf2_strength = 333.7039740852999/2;
//""" --- drift spaces --- """
double id_length = 2.0; // [m]
Element dia1 = Element::drift("dia", id_length/2);
Element dia2 = Element::drift("dia", 3.26920 + 3.65e-3 - id_length/2);
Element dib1 = Element::drift("dib", id_length/2);
Element dib2 = Element::drift("dib", 2.909200 + 3.65e-3 - id_length/2);
Element d10 = Element::drift("d10", 0.100000);
Element d11 = Element::drift("d11", 0.110000);
Element d12 = Element::drift("d12", 0.120000);
Element d13 = Element::drift("d13", 0.130000);
Element d15 = Element::drift("d15", 0.150000);
Element d17 = Element::drift("d17", 0.170000);
Element d18 = Element::drift("d18", 0.180000);
Element d20 = Element::drift("d20", 0.200000);
Element d22 = Element::drift("d22", 0.220000);
Element d23 = Element::drift("d23", 0.230000);
Element d26 = Element::drift("d26", 0.260000);
Element d32 = Element::drift("d32", 0.320000);
Element d44 = Element::drift("d44", 0.440000);
//""" --- markers --- """
Element mc = Element::marker("mc");
Element mia = Element::marker("mia");
Element mib = Element::marker("mib");
Element mb1 = Element::marker("mb1");
Element mb2 = Element::marker("mb2");
Element mb3 = Element::marker("mb3");
Element inicio = Element::marker("inicio");
Element fim = Element::marker("fim");
Element mida = Element::marker("id_enda");
Element midb = Element::marker("id_endb");
//""" --- beam position monitors --- """
Element mon = Element::marker("BPM");
//""" --- quadrupoles --- """
Element qaf = Element::quadrupole("qaf", 0.340000, qaf_strength);
Element qad = Element::quadrupole("qad", 0.140000, qad_strength);
Element qbd2 = Element::quadrupole("qbd2", 0.140000, qbd2_strength);
Element qbf = Element::quadrupole("qbf", 0.340000, qbf_strength);
Element qbd1 = Element::quadrupole("qbd1", 0.140000, qbd1_strength);
Element qf1 = Element::quadrupole("qf1", 0.250000, qf1_strength);
Element qf2 = Element::quadrupole("qf2", 0.250000, qf2_strength);
Element qf3 = Element::quadrupole("qf3", 0.250000, qf3_strength);
Element qf4 = Element::quadrupole("qf4", 0.250000, qf4_strength);
//""" --- bending magnets --- """
double deg_2_rad = (M_PI/180.0);
std::string dip_nam;
double dip_len, dip_ang, dip_K, dip_S;
Element h1, h2;
//""" -- b1 -- """
dip_nam = "b1";
dip_len = 0.828080;
dip_ang = 2.766540 * deg_2_rad;
dip_K = -0.78;
dip_S = 0;
h1 = Element::rbend(dip_nam, dip_len/2, dip_ang/2, 1*dip_ang/2, 0*dip_ang/2, dip_K, dip_S);
h2 = Element::rbend(dip_nam, dip_len/2, dip_ang/2, 0*dip_ang/2, 1*dip_ang/2, dip_K, dip_S);
std::vector<Element> B1 = {h1, mb1, h2};
//""" -- b2 -- """
dip_nam = "b2";
dip_len = 1.228262;
dip_ang = 4.103510 * deg_2_rad;
dip_K = -0.78;
dip_S = 0.00;
h1 = Element::rbend(dip_nam, dip_len/2, dip_ang/2, 1*dip_ang/2, 0*dip_ang/2, dip_K, dip_S);
h2 = Element::rbend(dip_nam, dip_len/2, dip_ang/2, 0*dip_ang/2, 1*dip_ang/2, dip_K, dip_S);
std::vector<Element> B2 = {h1, mb2, h2};
//""" -- b3 -- """
dip_nam = "b3";
dip_len = 0.428011;
dip_ang = 1.429950 * deg_2_rad;
dip_K = -0.78;
dip_S = 0.00;
h1 = Element::rbend(dip_nam, dip_len/2, dip_ang/2, 1*dip_ang/2, 0*dip_ang/2, dip_K, dip_S);
h2 = Element::rbend(dip_nam, dip_len/2, dip_ang/2, 0*dip_ang/2, 1*dip_ang/2, dip_K, dip_S);
std::vector<Element> B3 = {h1, mb3, h2};
//""" -- bc -- """
dip_nam = "bc";
dip_len = 0.125394;
dip_ang = 1.4 * deg_2_rad;
dip_K = 0.00;
dip_S = -18.93;
Element bce = Element::rbend(dip_nam, dip_len/2, dip_ang/2, 1*dip_ang/2, 0*dip_ang/2, dip_K, dip_S);
Element bcs = Element::rbend(dip_nam, dip_len/2, dip_ang/2, 0*dip_ang/2, 1*dip_ang/2, dip_K, dip_S);
std::vector<Element> BC = {bce, mc, bcs};
//""" --- correctors --- """
Element ch = Element::hcorrector("hcm", 0, 0);
Element cv = Element::vcorrector("vcm", 0, 0);
Element crhv = Element::corrector ("crhv", 0, 0, 0);
//""" --- sextupoles --- """
Element sa1 = Element::sextupole("sa1", 0.150000, sa1_strength);
Element sa2 = Element::sextupole("sa2", 0.150000, sa2_strength);
Element sb1 = Element::sextupole("sb1", 0.150000, sb1_strength);
Element sb2 = Element::sextupole("sb2", 0.150000, sb2_strength);
Element sd1 = Element::sextupole("sd1", 0.150000, sd1_strength);
Element sf1 = Element::sextupole("sf1", 0.150000, sf1_strength);
Element sd2 = Element::sextupole("sd2", 0.150000, sd2_strength);
Element sd3 = Element::sextupole("sd3", 0.150000, sd3_strength);
Element sf2 = Element::sextupole("sf2", 0.150000, sf2_strength);
//""" --- rf cavity --- """
Element cav = Element::rfcavity("cav", 0, 500e6, 2.5e6);
//""" lines """
std::vector<Element> insa = { dia1, mida, dia2, crhv, cv, d12, ch, d12, sa2, d12, mon, d12, qaf, d23, qad, d17, sa1, d17};
std::vector<Element> insb = { dib1, midb, dib2, d10, crhv, qbd2, d12, cv, d12, ch, d12, sb2, d12, mon, d12, qbf, d23, qbd1, d17, sb1, d17};
std::vector<Element> cline1 = { d32, cv, d12, ch, d15, sd1, d17, qf1, d12, mon, d11, sf1, d20, qf2, d17, sd2, d12, ch, d10, mon, d10};
std::vector<Element> cline2 = { d18, cv, d26, sd3, d17, qf3, d12, mon, d11, sf2, d20, qf4, d15, ch, crhv, d12, mon, d44};
std::vector<Element> cline3 = { d44, mon, d12, ch, d15, qf4, d20, sf2, d11, mon, d12, qf3, d17, sd3, d26, cv, crhv, d18};
std::vector<Element> cline4 = { d20, ch, d12, sd2, d17, qf2, d20, sf1, d11, mon, d12, qf1, d17, sd1, d15, ch, d12, cv, d22, mon, d10};
//""" Injection Section """
Element dmiainj = Element::drift("dmiainj", 0.3);
Element dinjk3 = Element::drift("dinjk3" , 0.3);
Element dk3k4 = Element::drift("dk3k4" , 0.6);
Element dk4pmm = Element::drift("dk4pmm" , 0.2);
Element dpmmcv = Element::drift("dpmmcv" , (3.2692 + 3.65e-3 - 0.3 - 0.3 - 0.6 - 0.2 - 3*0.6));
Element dcvk1 = Element::drift("dcvk1" , (3.2692 + 3.65e-3 - 0.6 - 1.4 - 2*0.6));
Element dk1k2 = Element::drift("dk1k2" , 0.6);
Element sef = Element::sextupole("sef", 0.6, 0.0, 5);
Element dk2sef = Element::drift("dk2mia" , 0.8);
Element kick = Element::corrector("kick", 0.6, 0, 0);
Element pmm = Element::sextupole("pmm", 0.6, 0.0, 5);
Element inj = Element::marker("inj");
std::vector<Element> insaend = {cv, d12, ch, d12, sa2, d12, mon, d12, qaf, d23, qad, d17, sa1, d17};
std::vector<Element> insainj = latt_join({{dmiainj, inj, dinjk3, kick, dk3k4, kick, dk4pmm, pmm, dpmmcv}, insaend});
std::vector<Element> injinsa = latt_join({latt_reverse(insaend), {dcvk1, kick, dk1k2, kick, dk2sef, sef}});
std::vector<Element> B3BCB3 = latt_join({B3,{d13},BC,{d13},B3});
std::vector<Element> R01 = latt_join({injinsa, {fim, inicio, mia}, insainj}); //#% injection sector, marker of the lattice model starting element
std::vector<Element> R03 = latt_join({latt_reverse(insa), {mia, cav}, insa}); //#% sector with cavities
std::vector<Element> R05 = latt_join({latt_reverse(insa), {mia}, insa});
std::vector<Element> R07(R05);
std::vector<Element> R09(R05);
std::vector<Element> R11(R05);
std::vector<Element> R13(R05);
std::vector<Element> R15(R05);
std::vector<Element> R17(R05);
std::vector<Element> R19(R05);
std::vector<Element> R02 = latt_join({latt_reverse(insb), {mib}, insb});
std::vector<Element> R04(R02);
std::vector<Element> R06(R02);
std::vector<Element> R08(R02);
std::vector<Element> R10(R02);
std::vector<Element> R12(R02);
std::vector<Element> R14(R02);
std::vector<Element> R16(R02);
std::vector<Element> R18(R02);
std::vector<Element> R20(R02);
std::vector<Element> C01 = latt_join({B1, cline1, B2, cline2, B3BCB3, cline3, B2, cline4, B1});
std::vector<Element> C02(C01);
std::vector<Element> C03(C01);
std::vector<Element> C04(C01);
std::vector<Element> C05(C01);
std::vector<Element> C06(C01);
std::vector<Element> C07(C01);
std::vector<Element> C08(C01);
std::vector<Element> C09(C01);
std::vector<Element> C10(C01);
std::vector<Element> C11(C01);
std::vector<Element> C12(C01);
std::vector<Element> C13(C01);
std::vector<Element> C14(C01);
std::vector<Element> C15(C01);
std::vector<Element> C16(C01);
std::vector<Element> C17(C01);
std::vector<Element> C18(C01);
std::vector<Element> C19(C01);
std::vector<Element> C20(C01);
the_ring = latt_join({
R01, C01, R02, C02, R03, C03, R04, C04, R05, C05,
R06, C06, R07, C07, R08, C08, R09, C09, R10, C10,
R11, C11, R12, C12, R13, C13, R14, C14, R15, C15,
R16, C16, R17, C17, R18, C18, R19, C19, R20, C20,
});
//""" shift lattice to start at the marker "inicio" """
std::vector<int> idx = latt_findcells_fam_name(the_ring, "inicio");
if (idx.size() > 0) {
std::vector<Element>::iterator it = the_ring.begin() + idx[0];
std::rotate(the_ring.begin(), it, the_ring.end());
};
//""" check if there are elements with negative lengths """
std::vector<double> lens = latt_getcellstruct<double>(the_ring, "length", latt_range(the_ring));
for(unsigned int i=0; i<lens.size(); ++i) {
if (lens[i] < 0) {
std::cerr << "negative drift in lattice!" << std::endl;
}
}
//""" sets cavity frequency according to lattice length """
double C = latt_findspos(the_ring, 1+the_ring.size());
double rev_freq = light_speed / C;
std::vector<int> rf_idx = latt_findcells_fam_name(the_ring, "cav");
for(unsigned int idx = 0; idx<rf_idx.size(); ++idx) {
the_ring[rf_idx[idx]].frequency = rev_freq * harmonic_number;
}
latt_setcavity(the_ring, "on");
//latt_setradiation(the_ring, "on", 3e9);
//""" adjusts number of integraton steps for each element family """
the_ring = latt_set_num_integ_steps(the_ring);
}
void do_glas(FILE *log,int start,int homenr,rvec x[],rvec f[],
t_forcerec *fr,t_mdatoms *md,int atnr,t_inputrec *ir,
real ener[])
{
static bool bFirst=TRUE,bGlas;
static real d[2],pi6,pi12,rc9,rc4,rc10,rc3,rc;
static real *c6,*c12;
real wd,wdd,zi,fz,dd,d10,d4,d9,d3,r9,r3,sign,cc6,cc12;
int *type;
int i,j,ti;
type=md->typeA;
if (bFirst) {
pi6 = ir->userreal1;
pi12 = ir->userreal2;
d[0] = ir->userreal3;
d[1] = ir->userreal4;
/* Check whether these constants have been set. */
bGlas = (pi6 != 0) && (pi12 != 0) && (d[0] != 0) && (d[1] != 0);
if (bGlas) {
if (ir->eDispCorr != edispcNO) {
gmx_fatal(FARGS,"Can not have Long Range C6 corrections and GLASMD");
}
rc = max(fr->rvdw,fr->rlist);
rc3 = rc*rc*rc;
rc4 = rc3*rc;
rc9 = rc3*rc3*rc3;
rc10 = rc9*rc;
fprintf(log,
"Constants for GLASMD: pi6 = %10g, pi12 = %10g\n"
" d1 = %10g, d2 = %10g\n"
" rc3 = %10g, rc4 = %10g\n"
" rc9 = %10g, rc10 = %10g\n",
pi6,pi12,d[0],d[1],rc3,rc4,rc9,rc10);
if (d[0] > d[1])
gmx_fatal(FARGS,"d1 > d2 for GLASMD (check log file)");
snew(c6,atnr);
snew(c12,atnr);
for(i=0; (i<atnr); i++) {
c6[i] = C6 (fr->nbfp,atnr,i,i);
c12[i] = C12(fr->nbfp,atnr,i,i);
}
}
else
fprintf(stderr,"No glasmd!\n");
bFirst = FALSE;
}
if (bGlas) {
wd=0;
for(i=start; (i<start+homenr); i++) {
ti = type[i];
if ((c6[ti] != 0) || (c12[ti] != 0)) {
zi = x[i][ZZ];
cc6 = M_PI*sqrt(c6[ti]*pi6);
cc12 = M_PI*sqrt(c12[ti]*pi12);
/* Use a factor for the sign, this saves taking absolute values */
sign = 1;
for(j=0; (j<2); j++) {
dd = sign*(zi-d[j]);
if (dd >= rc) {
d3 = dd*dd*dd;
d9 = d3*d3*d3;
wdd = cc12/(45.0*d9) - cc6/(6.0*d3);
d4 = d3*dd;
d10 = d9*dd;
fz = sign*(cc12/(5.0*d10) - cc6/(2.0*d4));
}
else {
wdd = cc12*(2.0/(9.0*rc9) - dd/(5.0*rc10)) -
cc6*(2.0/(3.0*rc3) - dd/(2.0*rc4));
fz = sign*(cc12/(5.0*rc10)-cc6/(2.0*rc4));
}
wd += wdd;
f[i][ZZ] += fz;
sign = -sign;
}
}
}
ener[F_LJ_LR] = wd;
}
}
static void update_ff(t_forcerec *fr,int nparm,t_range range[],int param_val[])
{
static double *sigma=NULL,*eps=NULL,*c6=NULL,*cn=NULL,*bhama=NULL,*bhamb=NULL,*bhamc=NULL;
real val,*nbfp;
int i,j,atnr;
atnr = fr->ntype;
nbfp = fr->nbfp;
if (fr->bBHAM) {
if (bhama == NULL) {
snew(bhama,atnr);
snew(bhamb,atnr);
snew(bhamc,atnr);
}
}
else {
if (sigma == NULL) {
snew(sigma,atnr);
snew(eps,atnr);
snew(c6,atnr);
snew(cn,atnr);
}
}
/* Get current values for everything */
for(i=0; (i<nparm); i++) {
if (ga)
val = range[i].rval;
else
val = value_range(&range[i],param_val[i]);
if(debug)
fprintf(debug,"val = %g\n",val);
switch (range[i].ptype) {
case eseSIGMA:
sigma[range[i].atype] = val;
break;
case eseEPSILON:
eps[range[i].atype] = val;
break;
case eseBHAMA:
bhama[range[i].atype] = val;
break;
case eseBHAMB:
bhamb[range[i].atype] = val;
break;
case eseBHAMC:
bhamc[range[i].atype] = val;
break;
case eseCELLX:
scale[XX] = val;
break;
case eseCELLY:
scale[YY] = val;
break;
case eseCELLZ:
scale[ZZ] = val;
break;
default:
gmx_fatal(FARGS,"Unknown ptype");
}
}
if (fr->bBHAM) {
for(i=0; (i<atnr); i++) {
for(j=0; (j<=i); j++) {
BHAMA(nbfp,atnr,i,j) = BHAMA(nbfp,atnr,j,i) = sqrt(bhama[i]*bhama[j]);
BHAMB(nbfp,atnr,i,j) = BHAMB(nbfp,atnr,j,i) = sqrt(bhamb[i]*bhamb[j]);
BHAMC(nbfp,atnr,i,j) = BHAMC(nbfp,atnr,j,i) = sqrt(bhamc[i]*bhamc[j]);
}
}
}
else {
/* Now build a new matrix */
for(i=0; (i<atnr); i++) {
c6[i] = 4*eps[i]*pow(sigma[i],6.0);
cn[i] = 4*eps[i]*pow(sigma[i],ff.npow);
}
for(i=0; (i<atnr); i++) {
for(j=0; (j<=i); j++) {
C6(nbfp,atnr,i,j) = C6(nbfp,atnr,j,i) = sqrt(c6[i]*c6[j]);
C12(nbfp,atnr,i,j) = C12(nbfp,atnr,j,i) = sqrt(cn[i]*cn[j]);
}
}
}
if (debug) {
if (!fr->bBHAM)
for(i=0; (i<atnr); i++)
fprintf(debug,"atnr = %2d sigma = %8.4f eps = %8.4f\n",i,sigma[i],eps[i]);
for(i=0; (i<atnr); i++) {
for(j=0; (j<atnr); j++) {
if (fr->bBHAM)
fprintf(debug,"i: %2d j: %2d A: %10.5e B: %10.5e C: %10.5e\n",i,j,
BHAMA(nbfp,atnr,i,j),BHAMB(nbfp,atnr,i,j),BHAMC(nbfp,atnr,i,j));
else
fprintf(debug,"i: %2d j: %2d c6: %10.5e cn: %10.5e\n",i,j,
C6(nbfp,atnr,i,j),C12(nbfp,atnr,i,j));
}
}
}
}
static void check_solvent(FILE *fp,t_topology *top,t_forcerec *fr,
t_mdatoms *md,t_nsborder *nsb)
{
/* This routine finds out whether a charge group can be used as
* solvent in the innerloops. The routine should be called once
* at the beginning of the MD program.
*/
t_block *cgs,*excl,*mols;
atom_id *cgid;
int i,j,m,j0,j1,nj,k,aj,ak,tjA,tjB,nl_m,nl_n,nl_o;
int warncount;
bool bOneCG;
bool *bAllExcl,bAE,bOrder;
bool *bHaveLJ,*bHaveCoul;
cgs = &(top->blocks[ebCGS]);
excl = &(top->atoms.excl);
mols = &(top->blocks[ebMOLS]);
if (fp)
fprintf(fp,"Going to determine what solvent types we have.\n");
snew(fr->solvent_type,cgs->nr+1);
snew(fr->mno_index,(cgs->nr+1)*3);
/* Generate charge group number for all atoms */
cgid = make_invblock(cgs,cgs->nra);
warncount=0;
/* Loop over molecules */
if (fp)
fprintf(fp,"There are %d molecules, %d charge groups and %d atoms\n",
mols->nr,cgs->nr,cgs->nra);
for(i=0; (i<mols->nr); i++) {
/* Set boolean that determines whether the molecules consists of one CG */
bOneCG = TRUE;
/* Set some counters */
j0 = mols->index[i];
j1 = mols->index[i+1];
nj = j1-j0;
for(j=j0+1; (j<j1); j++) {
bOneCG = bOneCG && (cgid[mols->a[j]] == cgid[mols->a[j-1]]);
}
if (fr->bSolvOpt && bOneCG && nj>1) {
/* Check whether everything is excluded */
snew(bAllExcl,nj);
bAE = TRUE;
/* Loop over all atoms in molecule */
for(j=j0; (j<j1) && bAE; j++) {
/* Set a flag for each atom in the molecule that determines whether
* it is excluded or not
*/
for(k=0; (k<nj); k++)
bAllExcl[k] = FALSE;
/* Now check all the exclusions of this atom */
for(k=excl->index[j]; (k<excl->index[j+1]); k++) {
ak = excl->a[k];
/* Consistency and range check */
if ((ak < j0) || (ak >= j1))
fatal_error(0,"Exclusion outside molecule? ak = %d, j0 = %d, j1 = 5d, mol is %d",ak,j0,j1,i);
bAllExcl[ak-j0] = TRUE;
}
/* Now sum up the booleans */
for(k=0; (k<nj); k++)
bAE = bAE && bAllExcl[k];
}
if (bAE) {
snew(bHaveCoul,nj);
snew(bHaveLJ,nj);
for(j=j0; (j<j1); j++) {
/* Check for coulomb */
aj = mols->a[j];
bHaveCoul[j-j0] = ( (fabs(top->atoms.atom[aj].q ) > GMX_REAL_MIN) ||
(fabs(top->atoms.atom[aj].qB) > GMX_REAL_MIN));
/* Check for LJ. */
tjA = top->atoms.atom[aj].type;
tjB = top->atoms.atom[aj].typeB;
bHaveLJ[j-j0] = FALSE;
for(k=0; (k<fr->ntype); k++) {
if (fr->bBHAM)
bHaveLJ[j-j0] = (bHaveLJ[j-j0] ||
(fabs(BHAMA(fr->nbfp,fr->ntype,tjA,k)) > GMX_REAL_MIN) ||
(fabs(BHAMB(fr->nbfp,fr->ntype,tjA,k)) > GMX_REAL_MIN) ||
(fabs(BHAMC(fr->nbfp,fr->ntype,tjA,k)) > GMX_REAL_MIN) ||
(fabs(BHAMA(fr->nbfp,fr->ntype,tjB,k)) > GMX_REAL_MIN) ||
(fabs(BHAMB(fr->nbfp,fr->ntype,tjB,k)) > GMX_REAL_MIN) ||
(fabs(BHAMC(fr->nbfp,fr->ntype,tjB,k)) > GMX_REAL_MIN));
else
bHaveLJ[j-j0] = (bHaveLJ[j-j0] ||
(fabs(C6(fr->nbfp,fr->ntype,tjA,k)) > GMX_REAL_MIN) ||
(fabs(C12(fr->nbfp,fr->ntype,tjA,k)) > GMX_REAL_MIN) ||
(fabs(C6(fr->nbfp,fr->ntype,tjB,k)) > GMX_REAL_MIN) ||
(fabs(C12(fr->nbfp,fr->ntype,tjB,k)) > GMX_REAL_MIN));
}
}
/* Now we have determined what particles have which interactions
* In the case of water-like molecules we only check for the number
* of particles and the LJ, not for the Coulomb. Let's just assume
* that the water loops are faster than the MNO loops anyway. DvdS
*/
/* No - there's another problem: To optimize the water
* innerloop assumes the charge of the first i atom is constant
* qO, and charge on atoms 2/3 is constant qH. /EL
*/
/* I won't write any altivec versions of the general solvent inner
* loops. Thus, when USE_PPC_ALTIVEC is defined it is faster
* to use the normal loops instead of the MNO solvent version. /EL
*/
aj=mols->a[j0];
if((nj==3) && bHaveCoul[0] && bHaveLJ[0] &&
!bHaveLJ[1] && !bHaveLJ[2] &&
fabs(top->atoms.atom[aj+1].q - top->atoms.atom[aj+2].q) < GMX_REAL_MIN)
fr->solvent_type[cgid[aj]] = esolWATER;
else {
#ifdef USE_PPC_ALTIVEC
fr->solvent_type[cgid[aj]] = esolNO;
#else
/* Time to compute M & N & O */
for(k=0; (k<nj) && (bHaveLJ[k] && bHaveCoul[k]); k++)
;
nl_n = k;
for(; (k<nj) && (!bHaveLJ[k] && bHaveCoul[k]); k++)
;
nl_o = k;
for(; (k<nj) && (bHaveLJ[k] && !bHaveCoul[k]); k++)
;
nl_m = k;
/* Now check whether we're at the end of the pack */
bOrder = FALSE;
for(; (k<nj); k++)
bOrder = bOrder || (bHaveLJ[k] || bHaveCoul[k]);
if (bOrder) {
/* If we have a solvent molecule with LJC everywhere, then
* we shouldn't issue a warning. Only if we suspect something
* could be better.
*/
if (nl_n != nj) {
warncount++;
if(warncount<11 && fp)
fprintf(fp,"The order in molecule %d could be optimized"
" for better performance\n",i);
if(warncount==10 && fp)
fprintf(fp,"(More than 10 molecules where the order can be optimized)\n");
}
nl_m = nl_n = nl_o = nj;
}
fr->mno_index[cgid[aj]*3] = nl_m;
fr->mno_index[cgid[aj]*3+1] = nl_n;
fr->mno_index[cgid[aj]*3+2] = nl_o;
fr->solvent_type[cgid[aj]] = esolMNO;
#endif /* MNO solvent if not using altivec */
}
/* Last check for perturbed atoms */
for(j=j0; (j<j1); j++)
if (md->bPerturbed[mols->a[j]])
fr->solvent_type[cgid[mols->a[j0]]] = esolNO;
sfree(bHaveLJ);
sfree(bHaveCoul);
}
else {
/* Turn off solvent optimization for all cg's in the molecule,
* here there is only one.
*/
fr->solvent_type[cgid[mols->a[j0]]] = esolNO;
}
sfree(bAllExcl);
}
else {
/* Turn off solvent optimization for all cg's in the molecule */
for(j=mols->index[i]; (j<mols->index[i+1]); j++) {
fr->solvent_type[cgid[mols->a[j]]] = esolNO;
}
}
}
if (debug) {
for(i=0; (i<cgs->nr); i++)
fprintf(debug,"MNO: cg = %5d, m = %2d, n = %2d, o = %2d\n",
i,fr->mno_index[3*i],fr->mno_index[3*i+1],fr->mno_index[3*i+2]);
}
/* Now compute the number of solvent molecules, could be merged with code above */
fr->nMNOMol = 0;
fr->nWatMol = 0;
for(m=0; m<3; m++)
fr->nMNOav[m] = 0;
for(i=0; i<mols->nr; i++) {
j = mols->a[mols->index[i]];
if (j>=START(nsb) && j<START(nsb)+HOMENR(nsb)) {
if (fr->solvent_type[cgid[j]] == esolMNO) {
fr->nMNOMol++;
for(m=0; m<3; m++)
fr->nMNOav[m] += fr->mno_index[3*cgid[j]+m];
}
else if (fr->solvent_type[cgid[j]] == esolWATER)
fr->nWatMol++;
}
}
if (fr->nMNOMol > 0)
for(m=0; (m<3); m++)
fr->nMNOav[m] /= fr->nMNOMol;
sfree(cgid);
if (fp) {
fprintf(fp,"There are %d optimized solvent molecules on node %d\n",
fr->nMNOMol,nsb->nodeid);
if (fr->nMNOMol > 0)
fprintf(fp," aver. nr. of atoms per molecule: vdwc %.1f coul %.1f vdw %.1f\n",
fr->nMNOav[1],fr->nMNOav[2]-fr->nMNOav[1],fr->nMNOav[0]-fr->nMNOav[2]);
fprintf(fp,"There are %d optimized water molecules on node %d\n",
fr->nWatMol,nsb->nodeid);
}
}
