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37 * Implements functions in swapcoords.h.
39 * \author Carsten Kutzner <ckutzne@gwdg.de>
40 * \ingroup module_swap
44 #include "swapcoords.h"
52 #include "gromacs/domdec/domdec_struct.h"
53 #include "gromacs/fileio/confio.h"
54 #include "gromacs/fileio/gmxfio.h"
55 #include "gromacs/fileio/xvgr.h"
56 #include "gromacs/gmxlib/network.h"
57 #include "gromacs/math/vec.h"
58 #include "gromacs/mdlib/groupcoord.h"
59 #include "gromacs/mdlib/mdrun.h"
60 #include "gromacs/mdlib/sim_util.h"
61 #include "gromacs/mdtypes/commrec.h"
62 #include "gromacs/mdtypes/inputrec.h"
63 #include "gromacs/mdtypes/md_enums.h"
64 #include "gromacs/mdtypes/observableshistory.h"
65 #include "gromacs/mdtypes/state.h"
66 #include "gromacs/mdtypes/swaphistory.h"
67 #include "gromacs/pbcutil/pbc.h"
68 #include "gromacs/timing/wallcycle.h"
69 #include "gromacs/topology/mtop_lookup.h"
70 #include "gromacs/topology/topology.h"
71 #include "gromacs/utility/cstringutil.h"
72 #include "gromacs/utility/fatalerror.h"
73 #include "gromacs/utility/pleasecite.h"
74 #include "gromacs/utility/smalloc.h"
75 #include "gromacs/utility/snprintf.h"
77 static const char *SwS
= {"SWAP:"}; /**< For output that comes from the swap module */
78 static const char *SwSEmpty
= {" "}; /**< Placeholder for multi-line output */
79 static const char* CompStr
[eCompNR
] = {"A", "B" }; /**< Compartment name */
80 static const char *SwapStr
[eSwapTypesNR
+1] = { "", "X-", "Y-", "Z-", nullptr}; /**< Name for the swap types. */
81 static const char *DimStr
[DIM
+1] = { "X", "Y", "Z", nullptr}; /**< Name for the swap dimension. */
83 /** Keep track of through which channel the ions have passed */
84 enum eChannelHistory
{
85 eChHistPassedNone
, eChHistPassedCh0
, eChHistPassedCh1
, eChHistNr
87 static const char* ChannelString
[eChHistNr
] = { "none", "channel0", "channel1" }; /**< Name for the channels */
89 /*! \brief Domain identifier.
91 * Keeps track of from which compartment the ions came before passing the
95 eDomainNotset
, eDomainA
, eDomainB
, eDomainNr
97 static const char* DomainString
[eDomainNr
] = { "not_assigned", "Domain_A", "Domain_B" }; /**< Name for the domains */
102 * Structure containing compartment-specific data.
104 typedef struct swap_compartment
106 int nMol
; /**< Number of ion or water molecules detected
107 in this compartment. */
108 int nMolBefore
; /**< Number of molecules before swapping. */
109 int nMolReq
; /**< Requested number of molecules in compartment. */
110 real nMolAv
; /**< Time-averaged number of molecules matching
111 the compartment conditions. */
112 int *nMolPast
; /**< Past molecule counts for time-averaging. */
113 int *ind
; /**< Indices to collective array of atoms. */
114 real
*dist
; /**< Distance of atom to bulk layer, which is
115 normally the center layer of the compartment */
116 int nalloc
; /**< Allocation size for ind array. */
117 int inflow_net
; /**< Net inflow of ions into this compartment. */
122 * This structure contains data needed for the groups involved in swapping:
123 * split group 0, split group 1, solvent group, ion groups.
125 typedef struct swap_group
127 char *molname
; /**< Name of the group or ion type */
128 int nat
; /**< Number of atoms in the group */
129 int apm
; /**< Number of atoms in each molecule */
130 int *ind
; /**< Global atom indices of the group (size nat) */
131 int *ind_loc
; /**< Local atom indices of the group */
132 int nat_loc
; /**< Number of local group atoms */
133 int nalloc_loc
; /**< Allocation size for ind_loc */
134 rvec
*xc
; /**< Collective array of group atom positions (size nat) */
135 ivec
*xc_shifts
; /**< Current (collective) shifts (size nat) */
136 ivec
*xc_eshifts
; /**< Extra shifts since last DD step (size nat) */
137 rvec
*xc_old
; /**< Old (collective) positions (size nat) */
138 real q
; /**< Total charge of one molecule of this group */
139 int *c_ind_loc
; /**< Position of local atoms in the
140 collective array, [0..nat_loc] */
141 real
*m
; /**< Masses (can be omitted, size apm) */
142 unsigned char *comp_from
; /**< (Collective) Stores from which compartment this
143 molecule has come. This way we keep track of
144 through which channel an ion permeates
145 (size nMol = nat/apm) */
146 unsigned char *comp_now
; /**< In which compartment this ion is now (size nMol) */
147 unsigned char *channel_label
; /**< Which channel was passed at last by this ion?
149 rvec center
; /**< Center of the group; COM if masses are used */
150 t_compartment comp
[eCompNR
]; /**< Distribution of particles of this group across
151 the two compartments */
152 real vacancy
[eCompNR
]; /**< How many molecules need to be swapped in? */
153 int fluxfromAtoB
[eChanNR
]; /**< Net flux of ions per channel */
154 int nCyl
[eChanNR
]; /**< Number of ions residing in a channel */
155 int nCylBoth
; /**< Ions assigned to cyl0 and cyl1. Not good. */
160 * Main (private) data structure for the position swapping protocol.
162 typedef struct t_swap
164 int swapdim
; /**< One of XX, YY, ZZ */
165 t_pbc
*pbc
; /**< Needed to make molecules whole. */
166 FILE *fpout
; /**< Output file. */
167 int ngrp
; /**< Number of t_swapgrp groups */
168 t_swapgrp
*group
; /**< Separate groups for channels, solvent, ions */
169 int fluxleak
; /**< Flux not going through any of the channels. */
170 real deltaQ
; /**< The charge imbalance between the compartments. */
175 /*! \brief Check whether point is in channel.
177 * A channel is a cylinder defined by a disc
178 * with radius r around its center c. The thickness of the cylinder is
185 * <---------c--------->
191 * \param[in] point The position (xyz) under consideration.
192 * \param[in] center The center of the cylinder.
193 * \param[in] d_up The upper extension of the cylinder.
194 * \param[in] d_down The lower extension.
195 * \param[in] r_cyl2 Cylinder radius squared.
196 * \param[in] pbc Structure with info about periodic boundary conditions.
197 * \param[in] normal The membrane normal direction is typically 3, i.e. z, but can be x or y also.
199 * \returns Whether the point is inside the defined cylindric channel.
201 static gmx_bool
is_in_channel(
211 int plane1
, plane2
; /* Directions tangential to membrane */
214 plane1
= (normal
+ 1) % 3; /* typically 0, i.e. XX */
215 plane2
= (normal
+ 2) % 3; /* typically 1, i.e. YY */
217 /* Get the distance vector dr between the point and the center of the cylinder */
218 pbc_dx(pbc
, point
, center
, dr
); /* This puts center in the origin */
220 /* Check vertical direction */
221 if ( (dr
[normal
] > d_up
) || (dr
[normal
] < -d_down
) )
226 /* Check radial direction */
227 if ( (dr
[plane1
]*dr
[plane1
] + dr
[plane2
]*dr
[plane2
]) > r_cyl2
)
232 /* All check passed, this point is in the cylinder */
237 /*! \brief Prints output to CompEL output file.
239 * Prints to swap output file how many ions are in each compartment,
240 * where the centers of the split groups are, and how many ions of each type
241 * passed the channels.
243 static void print_ionlist(
246 const char comment
[])
249 fprintf(s
->fpout
, "%12.5e", time
);
251 // Output number of molecules and difference to reference counts for each
252 // compartment and ion type
253 for (int iComp
= 0; iComp
< eCompNR
; iComp
++)
255 for (int ig
= eSwapFixedGrpNR
; ig
< s
->ngrp
; ig
++)
257 t_compartment
*comp
= &s
->group
[ig
].comp
[iComp
];
259 fprintf(s
->fpout
, "%10d%10.1f%10d", comp
->nMol
, comp
->nMolAv
- comp
->nMolReq
, comp
->inflow_net
);
263 // Output center of split groups
264 fprintf(s
->fpout
, "%10g%10g",
265 s
->group
[eGrpSplit0
].center
[s
->swapdim
],
266 s
->group
[eGrpSplit1
].center
[s
->swapdim
]);
268 // Output ion flux for each channel and ion type
269 for (int iChan
= 0; iChan
< eChanNR
; iChan
++)
271 for (int ig
= eSwapFixedGrpNR
; ig
< s
->ngrp
; ig
++)
273 t_swapgrp
*g
= &s
->group
[ig
];
274 fprintf(s
->fpout
, "%10d", g
->fluxfromAtoB
[iChan
]);
278 /* Output the number of molecules that leaked from A to B */
279 fprintf(s
->fpout
, "%10d", s
->fluxleak
);
281 fprintf(s
->fpout
, "%s\n", comment
);
285 /*! \brief Get the center of a group of nat atoms.
287 * Since with PBC an atom group might not be whole, use the first atom as the
288 * reference atom and determine the center with respect to this reference.
290 static void get_molecule_center(
298 rvec weightedPBCimage
;
300 rvec reference
, correctPBCimage
, dx
;
303 /* Use the first atom as the reference and put other atoms near that one */
304 /* This does not work for large molecules that span > half of the box! */
305 copy_rvec(x
[0], reference
);
307 /* Calculate either the weighted center or simply the center of geometry */
310 for (i
= 0; i
< nat
; i
++)
312 /* PBC distance between position and reference */
313 pbc_dx(pbc
, x
[i
], reference
, dx
);
315 /* Add PBC distance to reference */
316 rvec_add(reference
, dx
, correctPBCimage
);
318 /* Take weight into account */
319 if (nullptr == weights
)
328 svmul(wi
, correctPBCimage
, weightedPBCimage
);
331 rvec_inc(center
, weightedPBCimage
);
335 svmul(1.0/wsum
, center
, center
);
340 /*! \brief Return TRUE if position x of ion (or water) is found in the compartment,
341 * i.e. between w1 and w2.
343 * One can define and additional offset "b" if one wants to exchange ions/water
344 * to or from a plane not directly in the middle of w1 and w2. The offset can be
345 * in ]-1.0, ..., +1.0 [.
346 * A bulkOffset of 0.0 means 'no offset', so the swap-layer is directly in the
347 * middle between w1 and w2. Offsets -1.0 < b < 0.0 will yield swaps nearer to w1,
348 * whereas offsets 0.0 < 0 < +1.0 will yield swaps nearer to w2.
352 * ||--------------+-------------|-------------+------------------------||
353 * w1 ? ? ? ? ? ? ? ? ? ? ? w2
354 * ||--------------+-------------|----b--------+------------------------||
359 * \param[in] w1 Position of 'wall' atom 1.
360 * \param[in] w2 Position of 'wall' atom 2.
361 * \param[in] x Position of the ion or the water molecule under consideration.
362 * \param[in] l Length of the box, from || to || in the sketch.
363 * \param[in] bulkOffset Where is the bulk layer "b" to be found between w1 and w2?
364 * \param[out] distance_from_b Distance of x to the bulk layer "b".
366 * \returns TRUE if x is between w1 and w2.
368 * Also computes the distance of x to the compartment center (the layer that is
369 * normally situated in the middle of w1 and w2 that would be considered as having
370 * the bulk concentration of ions).
372 static gmx_bool
compartment_contains_atom(
378 real
*distance_from_b
)
384 /* First set the origin in the middle of w1 and w2 */
391 /* Now choose the PBC image of x that is closest to the origin: */
402 *distance_from_b
= (real
)fabs(x
- bulkOffset
*0.5*width
);
404 /* Return TRUE if we now are in area "????" */
405 if ( (x
>= w1
) && (x
< w2
) )
416 /*! \brief Updates the time-averaged number of ions in a compartment. */
417 static void update_time_window(t_compartment
*comp
, int values
, int replace
)
423 /* Put in the new value */
426 comp
->nMolPast
[replace
] = comp
->nMol
;
429 /* Compute the new time-average */
431 for (i
= 0; i
< values
; i
++)
433 average
+= comp
->nMolPast
[i
];
436 comp
->nMolAv
= average
;
440 /*! \brief Add the atom with collective index ci to the atom list in compartment 'comp'.
442 * \param[in] ci Index of this ion in the collective xc array.
443 * \param[inout] comp Compartment to add this atom to.
444 * \param[in] distance Shortest distance of this atom to the bulk layer,
445 * from which ion/water pairs are selected for swapping.
447 static void add_to_list(
454 if (nr
>= comp
->nalloc
)
456 comp
->nalloc
= over_alloc_dd(nr
+1);
457 srenew(comp
->ind
, comp
->nalloc
);
458 srenew(comp
->dist
, comp
->nalloc
);
461 comp
->dist
[nr
] = distance
;
466 /*! \brief Determine the compartment boundaries from the channel centers. */
467 static void get_compartment_boundaries(
471 real
*left
, real
*right
)
474 real leftpos
, rightpos
, leftpos_orig
;
479 gmx_fatal(FARGS
, "No compartment %c.", c
+'A');
482 pos0
= s
->group
[eGrpSplit0
].center
[s
->swapdim
];
483 pos1
= s
->group
[eGrpSplit1
].center
[s
->swapdim
];
496 /* This gets us the other compartment: */
499 leftpos_orig
= leftpos
;
501 rightpos
= leftpos_orig
+ box
[s
->swapdim
][s
->swapdim
];
509 /*! \brief Determine the per-channel ion flux.
511 * To determine the flux through the individual channels, we
512 * remember the compartment and channel history of each ion. An ion can be
513 * either in channel0 or channel1, or in the remaining volume of compartment
517 * +-----------------+
520 * ||||||||||0|||||||| bilayer with channel 0
525 * |||||1||||||||||||| bilayer with channel 1
528 * +-----------------+
532 static void detect_flux_per_channel(
537 unsigned char *comp_now
,
538 unsigned char *comp_from
,
539 unsigned char *channel_label
,
549 gmx_bool in_cyl0
, in_cyl1
;
556 /* Check whether ion is inside any of the channels */
557 in_cyl0
= is_in_channel(atomPosition
, s
->group
[eGrpSplit0
].center
, sc
->cyl0u
, sc
->cyl0l
, cyl0_r2
, s
->pbc
, sd
);
558 in_cyl1
= is_in_channel(atomPosition
, s
->group
[eGrpSplit1
].center
, sc
->cyl1u
, sc
->cyl1l
, cyl1_r2
, s
->pbc
, sd
);
560 if (in_cyl0
&& in_cyl1
)
562 /* Ion appears to be in both channels. Something is severely wrong! */
564 *comp_now
= eDomainNotset
;
565 *comp_from
= eDomainNotset
;
566 *channel_label
= eChHistPassedNone
;
570 /* Ion is in channel 0 now */
571 *channel_label
= eChHistPassedCh0
;
572 *comp_now
= eDomainNotset
;
577 /* Ion is in channel 1 now */
578 *channel_label
= eChHistPassedCh1
;
579 *comp_now
= eDomainNotset
;
584 /* Ion is not in any of the channels, so it must be in domain A or B */
587 *comp_now
= eDomainA
;
591 *comp_now
= eDomainB
;
595 /* Only take action, if ion is now in domain A or B, and was before
596 * in the other domain!
598 if (eDomainNotset
== *comp_from
)
600 /* Maybe we can set the domain now */
601 *comp_from
= *comp_now
; /* Could still be eDomainNotset, though */
603 else if ( (*comp_now
!= eDomainNotset
) /* if in channel */
604 && (*comp_from
!= *comp_now
) )
606 /* Obviously the ion changed its domain.
607 * Count this for the channel through which it has passed. */
608 switch (*channel_label
)
610 case eChHistPassedNone
:
613 fprintf(stderr
, " %s Warning! Step %s, ion %d moved from %s to %s\n",
614 SwS
, gmx_step_str(step
, buf
), iAtom
, DomainString
[*comp_from
], DomainString
[*comp_now
]);
617 fprintf(stderr
, ", possibly due to a swap in the original simulation.\n");
621 fprintf(stderr
, "but did not pass cyl0 or cyl1 as defined in the .mdp file.\n"
622 "Do you have an ion somewhere within the membrane?\n");
623 /* Write this info to the CompEL output file: */
624 fprintf(s
->fpout
, " # Warning: step %s, ion %d moved from %s to %s (probably through the membrane)\n",
625 gmx_step_str(step
, buf
), iAtom
,
626 DomainString
[*comp_from
], DomainString
[*comp_now
]);
630 case eChHistPassedCh0
:
631 case eChHistPassedCh1
:
632 if (*channel_label
== eChHistPassedCh0
)
641 if (eDomainA
== *comp_from
)
643 g
->fluxfromAtoB
[chan_nr
]++;
647 g
->fluxfromAtoB
[chan_nr
]--;
649 fprintf(fpout
, "# Atom nr. %d finished passing %s.\n", iAtom
, ChannelString
[*channel_label
]);
652 gmx_fatal(FARGS
, "%s Unknown channel history entry for ion type '%s'\n",
656 /* This ion has moved to the _other_ compartment ... */
657 *comp_from
= *comp_now
;
658 /* ... and it did not pass any channel yet */
659 *channel_label
= eChHistPassedNone
;
664 /*! \brief Determines which ions or solvent molecules are in compartment A and B */
665 static void sortMoleculesIntoCompartments(
675 gmx_swapcoords_t s
= sc
->si_priv
;
676 int nMolNotInComp
[eCompNR
]; /* consistency check */
677 real cyl0_r2
= sc
->cyl0r
* sc
->cyl0r
;
678 real cyl1_r2
= sc
->cyl1r
* sc
->cyl1r
;
680 /* Get us a counter that cycles in the range of [0 ... sc->nAverage[ */
681 int replace
= (step
/sc
->nstswap
) % sc
->nAverage
;
683 for (int comp
= eCompA
; comp
<= eCompB
; comp
++)
687 /* Get lists of atoms that match criteria for this compartment */
688 get_compartment_boundaries(comp
, sc
->si_priv
, box
, &left
, &right
);
690 /* First clear the ion molecule lists */
691 g
->comp
[comp
].nMol
= 0;
692 nMolNotInComp
[comp
] = 0; /* consistency check */
694 /* Loop over the molecules and atoms of this group */
695 for (int iMol
= 0, iAtom
= 0; iAtom
< g
->nat
; iAtom
+= g
->apm
, iMol
++)
700 /* Is this first atom of the molecule in the compartment that we look at? */
701 if (compartment_contains_atom(left
, right
, g
->xc
[iAtom
][sd
], box
[sd
][sd
], sc
->bulkOffset
[comp
], &dist
) )
703 /* Add the first atom of this molecule to the list of molecules in this compartment */
704 add_to_list(iAtom
, &g
->comp
[comp
], dist
);
706 /* Master also checks for ion groups through which channel each ion has passed */
707 if (MASTER(cr
) && (g
->comp_now
!= nullptr) && !bIsSolvent
)
709 int globalAtomNr
= g
->ind
[iAtom
] + 1; /* PDB index starts at 1 ... */
710 detect_flux_per_channel(g
, globalAtomNr
, comp
, g
->xc
[iAtom
],
711 &g
->comp_now
[iMol
], &g
->comp_from
[iMol
], &g
->channel_label
[iMol
],
712 sc
, cyl0_r2
, cyl1_r2
, step
, bRerun
, fpout
);
717 nMolNotInComp
[comp
]++;
720 /* Correct the time-averaged number of ions in the compartment */
723 update_time_window(&g
->comp
[comp
], sc
->nAverage
, replace
);
727 /* Flux detection warnings */
728 if (MASTER(cr
) && !bIsSolvent
)
733 "%s Warning: %d atoms were detected as being in both channels! Probably your split\n"
734 "%s cylinder is way too large, or one compartment has collapsed (step %" GMX_PRId64
")\n",
735 SwS
, g
->nCylBoth
, SwS
, step
);
737 fprintf(s
->fpout
, "Warning: %d atoms were assigned to both channels!\n", g
->nCylBoth
);
743 if (bIsSolvent
&& nullptr != fpout
)
745 fprintf(fpout
, "# Solv. molecules in comp.%s: %d comp.%s: %d\n",
746 CompStr
[eCompA
], g
->comp
[eCompA
].nMol
,
747 CompStr
[eCompB
], g
->comp
[eCompB
].nMol
);
750 /* Consistency checks */
751 if (nMolNotInComp
[eCompA
] + nMolNotInComp
[eCompB
] != g
->nat
/ g
->apm
)
753 fprintf(stderr
, "%s Warning: Inconsistency while assigning '%s' molecules to compartments. !inA: %d, !inB: %d, total molecules %d\n",
754 SwS
, g
->molname
, nMolNotInComp
[eCompA
], nMolNotInComp
[eCompB
], g
->nat
/g
->apm
);
757 int sum
= g
->comp
[eCompA
].nMol
+ g
->comp
[eCompB
].nMol
;
758 if (sum
!= g
->nat
/g
->apm
)
760 fprintf(stderr
, "%s Warning: %d molecules are in group '%s', but altogether %d have been assigned to the compartments.\n",
761 SwS
, g
->nat
/g
->apm
, g
->molname
, sum
);
766 /*! \brief Find out how many group atoms are in the compartments initially */
767 static void get_initial_ioncounts(
769 const rvec x
[], /* the initial positions */
785 /* Loop over the user-defined (ion) groups */
786 for (ig
= eSwapFixedGrpNR
; ig
< s
->ngrp
; ig
++)
790 /* Copy the initial positions of the atoms in the group
791 * to the collective array so that we can compartmentalize */
792 for (i
= 0; i
< g
->nat
; i
++)
795 copy_rvec(x
[ind
], g
->xc
[i
]);
798 /* Set up the compartments and get lists of atoms in each compartment */
799 sortMoleculesIntoCompartments(g
, cr
, sc
, box
, 0, s
->fpout
, bRerun
, FALSE
);
801 /* Set initial molecule counts if requested (as signaled by "-1" value) */
802 for (ic
= 0; ic
< eCompNR
; ic
++)
804 int requested
= sc
->grp
[ig
].nmolReq
[ic
];
807 g
->comp
[ic
].nMolReq
= g
->comp
[ic
].nMol
;
811 g
->comp
[ic
].nMolReq
= requested
;
815 /* Check whether the number of requested molecules adds up to the total number */
816 req
= g
->comp
[eCompA
].nMolReq
+ g
->comp
[eCompB
].nMolReq
;
817 tot
= g
->comp
[eCompA
].nMol
+ g
->comp
[eCompB
].nMol
;
821 gmx_fatal(FARGS
, "Mismatch of the number of %s ions summed over both compartments.\n"
822 "You requested a total of %d ions (%d in A and %d in B),\n"
823 "but there are a total of %d ions of this type in the system.\n",
824 g
->molname
, req
, g
->comp
[eCompA
].nMolReq
,
825 g
->comp
[eCompB
].nMolReq
, tot
);
828 /* Initialize time-averaging:
829 * Write initial concentrations to all time bins to start with */
830 for (ic
= 0; ic
< eCompNR
; ic
++)
832 g
->comp
[ic
].nMolAv
= g
->comp
[ic
].nMol
;
833 for (i
= 0; i
< sc
->nAverage
; i
++)
835 g
->comp
[ic
].nMolPast
[i
] = g
->comp
[ic
].nMol
;
842 /*! \brief Copy history of ion counts from checkpoint file.
844 * When called, the checkpoint file has already been read in. Here we copy
845 * over the values from .cpt file to the swap data structure.
847 static void get_initial_ioncounts_from_cpt(
848 t_inputrec
*ir
, swaphistory_t
*swapstate
,
849 t_commrec
*cr
, gmx_bool bVerbose
)
861 /* Copy the past values from the checkpoint values that have been read in already */
864 fprintf(stderr
, "%s Copying values from checkpoint\n", SwS
);
867 for (int ig
= eSwapFixedGrpNR
; ig
< s
->ngrp
; ig
++)
870 gs
= &swapstate
->ionType
[ig
- eSwapFixedGrpNR
];
872 for (int ic
= 0; ic
< eCompNR
; ic
++)
874 g
->comp
[ic
].nMolReq
= gs
->nMolReq
[ic
];
875 g
->comp
[ic
].inflow_net
= gs
->inflow_net
[ic
];
879 fprintf(stderr
, "%s ... Influx netto: %d Requested: %d Past values: ", SwS
,
880 g
->comp
[ic
].inflow_net
, g
->comp
[ic
].nMolReq
);
883 for (int j
= 0; j
< sc
->nAverage
; j
++)
885 g
->comp
[ic
].nMolPast
[j
] = gs
->nMolPast
[ic
][j
];
888 fprintf(stderr
, "%d ", g
->comp
[ic
].nMolPast
[j
]);
893 fprintf(stderr
, "\n");
901 /*! \brief The master lets all others know about the initial ion counts. */
902 static void bc_initial_concentrations(
913 for (ig
= eSwapFixedGrpNR
; ig
< s
->ngrp
; ig
++)
917 for (ic
= 0; ic
< eCompNR
; ic
++)
919 gmx_bcast(sizeof(g
->comp
[ic
].nMolReq
), &(g
->comp
[ic
].nMolReq
), cr
);
920 gmx_bcast(sizeof(g
->comp
[ic
].nMol
), &(g
->comp
[ic
].nMol
), cr
);
921 gmx_bcast( swap
->nAverage
* sizeof(g
->comp
[ic
].nMolPast
[0]), g
->comp
[ic
].nMolPast
, cr
);
927 /*! \brief Ensure that each atom belongs to at most one of the swap groups. */
928 static void check_swap_groups(t_swap
*s
, int nat
, gmx_bool bVerbose
)
930 int *nGroup
= nullptr; /* This array counts for each atom in the MD system to
931 how many swap groups it belongs (should be 0 or 1!) */
933 int nMultiple
= 0; /* Number of atoms belonging to multiple groups */
938 fprintf(stderr
, "%s Making sure each atom belongs to at most one of the swap groups.\n", SwS
);
941 /* Add one to the group count of atoms belonging to a swap group: */
943 for (int i
= 0; i
< s
->ngrp
; i
++)
945 t_swapgrp
*g
= &s
->group
[i
];
946 for (int j
= 0; j
< g
->nat
; j
++)
948 /* Get the global index of this atom of this group: */
953 /* Make sure each atom belongs to at most one of the groups: */
954 for (int i
= 0; i
< nat
; i
++)
965 gmx_fatal(FARGS
, "%s Cannot perform swapping since %d atom%s allocated to more than one swap index group.\n"
966 "%s Each atom must be allocated to at most one of the split groups, the swap groups, or the solvent.\n"
967 "%s Check the .mdp file settings regarding the swap index groups or the index groups themselves.\n",
968 SwS
, nMultiple
, (1 == nMultiple
) ? " is" : "s are", SwSEmpty
, SwSEmpty
);
973 /*! \brief Get the number of atoms per molecule for this group.
975 * Also ensure that all the molecules in this group have this number of atoms.
977 static int get_group_apm_check(
983 t_swapgrp
*g
= &s
->group
[igroup
];
984 int *ind
= s
->group
[igroup
].ind
;
985 int nat
= s
->group
[igroup
].nat
;
987 /* Determine the number of solvent atoms per solvent molecule from the
988 * first solvent atom: */
990 mtopGetMolblockIndex(mtop
, ind
[0], &molb
, nullptr, nullptr);
991 int apm
= mtop
->moleculeBlockIndices
[molb
].numAtomsPerMolecule
;
995 fprintf(stderr
, "%s Checking whether all %s molecules consist of %d atom%s\n", SwS
,
996 g
->molname
, apm
, apm
> 1 ? "s" : "");
999 /* Check whether this is also true for all other solvent atoms */
1000 for (int i
= 1; i
< nat
; i
++)
1002 mtopGetMolblockIndex(mtop
, ind
[i
], &molb
, nullptr, nullptr);
1003 if (apm
!= mtop
->moleculeBlockIndices
[molb
].numAtomsPerMolecule
)
1005 gmx_fatal(FARGS
, "Not all molecules of swap group %d consist of %d atoms.",
1010 //TODO: check whether charges and masses of each molecule are identical!
1015 /*! \brief Print the legend to the swap output file.
1017 * Also print the initial values of ion counts and position of split groups.
1019 static void print_ionlist_legend(t_inputrec
*ir
,
1020 const gmx_output_env_t
*oenv
)
1022 const char **legend
;
1026 t_swap
*s
= ir
->swap
->si_priv
;
1027 int nIonTypes
= ir
->swap
->ngrp
- eSwapFixedGrpNR
;
1028 snew(legend
, eCompNR
*nIonTypes
*3 + 2 + eChanNR
*nIonTypes
+ 1);
1030 // Number of molecules and difference to reference counts for each
1031 // compartment and ion type
1032 for (int ic
= count
= 0; ic
< eCompNR
; ic
++)
1034 for (int ig
= eSwapFixedGrpNR
; ig
< s
->ngrp
; ig
++)
1036 t_swapGroup
*g
= &ir
->swap
->grp
[ig
];
1037 real q
= s
->group
[ig
].q
;
1039 snprintf(buf
, STRLEN
, "%s %s ions (charge %s%g)", CompStr
[ic
], g
->molname
, q
> 0 ? "+" : "", q
);
1040 legend
[count
++] = gmx_strdup(buf
);
1042 snprintf(buf
, STRLEN
, "%s av. mismatch to %d %s ions",
1043 CompStr
[ic
], s
->group
[ig
].comp
[ic
].nMolReq
, g
->molname
);
1044 legend
[count
++] = gmx_strdup(buf
);
1046 snprintf(buf
, STRLEN
, "%s net %s ion influx", CompStr
[ic
], g
->molname
);
1047 legend
[count
++] = gmx_strdup(buf
);
1051 // Center of split groups
1052 snprintf(buf
, STRLEN
, "%scenter of %s of split group 0", SwapStr
[ir
->eSwapCoords
], (nullptr != s
->group
[eGrpSplit0
].m
) ? "mass" : "geometry");
1053 legend
[count
++] = gmx_strdup(buf
);
1054 snprintf(buf
, STRLEN
, "%scenter of %s of split group 1", SwapStr
[ir
->eSwapCoords
], (nullptr != s
->group
[eGrpSplit1
].m
) ? "mass" : "geometry");
1055 legend
[count
++] = gmx_strdup(buf
);
1057 // Ion flux for each channel and ion type
1058 for (int ic
= 0; ic
< eChanNR
; ic
++)
1060 for (int ig
= eSwapFixedGrpNR
; ig
< s
->ngrp
; ig
++)
1062 t_swapGroup
*g
= &ir
->swap
->grp
[ig
];
1063 snprintf(buf
, STRLEN
, "A->ch%d->B %s permeations", ic
, g
->molname
);
1064 legend
[count
++] = gmx_strdup(buf
);
1068 // Number of molecules that leaked from A to B
1069 snprintf(buf
, STRLEN
, "leakage");
1070 legend
[count
++] = gmx_strdup(buf
);
1072 xvgr_legend(s
->fpout
, count
, legend
, oenv
);
1074 fprintf(s
->fpout
, "# Instantaneous ion counts and time-averaged differences to requested numbers\n");
1076 // We add a simple text legend helping to identify the columns with xvgr legend strings
1077 fprintf(s
->fpout
, "# time (ps)");
1078 for (int i
= 0; i
< count
; i
++)
1080 snprintf(buf
, STRLEN
, "s%d", i
);
1081 fprintf(s
->fpout
, "%10s", buf
);
1083 fprintf(s
->fpout
, "\n");
1088 /*! \brief Initialize channel ion flux detection routine.
1090 * Initialize arrays that keep track of where the ions come from and where
1093 static void detect_flux_per_channel_init(
1095 swaphistory_t
*swapstate
,
1096 gmx_bool bStartFromCpt
)
1099 swapstateIons_t
*gs
;
1101 /* All these flux detection routines run on the master only */
1102 if (swapstate
== nullptr)
1107 for (int ig
= eSwapFixedGrpNR
; ig
< s
->ngrp
; ig
++)
1110 gs
= &swapstate
->ionType
[ig
- eSwapFixedGrpNR
];
1112 /******************************************************/
1113 /* Channel and domain history for the individual ions */
1114 /******************************************************/
1115 if (bStartFromCpt
) /* set the pointers right */
1117 g
->comp_from
= gs
->comp_from
;
1118 g
->channel_label
= gs
->channel_label
;
1120 else /* allocate memory for molecule counts */
1122 snew(g
->comp_from
, g
->nat
/g
->apm
);
1123 gs
->comp_from
= g
->comp_from
;
1124 snew(g
->channel_label
, g
->nat
/g
->apm
);
1125 gs
->channel_label
= g
->channel_label
;
1127 snew(g
->comp_now
, g
->nat
/g
->apm
);
1129 /* Initialize the channel and domain history counters */
1130 for (int i
= 0; i
< g
->nat
/g
->apm
; i
++)
1132 g
->comp_now
[i
] = eDomainNotset
;
1135 g
->comp_from
[i
] = eDomainNotset
;
1136 g
->channel_label
[i
] = eChHistPassedNone
;
1140 /************************************/
1141 /* Channel fluxes for both channels */
1142 /************************************/
1143 g
->nCyl
[eChan0
] = 0;
1144 g
->nCyl
[eChan1
] = 0;
1150 fprintf(stderr
, "%s Copying channel fluxes from checkpoint file data\n", SwS
);
1154 // Loop over ion types (and both channels)
1155 for (int ig
= eSwapFixedGrpNR
; ig
< s
->ngrp
; ig
++)
1158 gs
= &swapstate
->ionType
[ig
- eSwapFixedGrpNR
];
1160 for (int ic
= 0; ic
< eChanNR
; ic
++)
1162 fprintf(stderr
, "%s Channel %d flux history for ion type %s (charge %g): ", SwS
, ic
, g
->molname
, g
->q
);
1165 g
->fluxfromAtoB
[ic
] = gs
->fluxfromAtoB
[ic
];
1169 g
->fluxfromAtoB
[ic
] = 0;
1172 fprintf(stderr
, "%d molecule%s",
1173 g
->fluxfromAtoB
[ic
], g
->fluxfromAtoB
[ic
] == 1 ? "" : "s");
1174 fprintf(stderr
, "\n");
1178 /* Set pointers for checkpoint writing */
1179 swapstate
->fluxleak_p
= &s
->fluxleak
;
1180 for (int ig
= eSwapFixedGrpNR
; ig
< s
->ngrp
; ig
++)
1183 gs
= &swapstate
->ionType
[ig
- eSwapFixedGrpNR
];
1185 for (int ic
= 0; ic
< eChanNR
; ic
++)
1187 gs
->fluxfromAtoB_p
[ic
] = &g
->fluxfromAtoB
[ic
];
1193 /*! \brief Outputs the initial structure to PDB file for debugging reasons.
1195 * Output the starting structure so that in case of multimeric channels
1196 * the user can check whether we have the correct PBC image for all atoms.
1197 * If this is not correct, the ion counts per channel will be very likely
1200 static void outputStartStructureIfWanted(gmx_mtop_t
*mtop
, rvec
*x
, int ePBC
, const matrix box
)
1202 char *env
= getenv("GMX_COMPELDUMP");
1206 fprintf(stderr
, "\n%s Found env.var. GMX_COMPELDUMP, will output CompEL starting structure made whole.\n"
1207 "%s In case of multimeric channels, please check whether they have the correct PBC representation.\n",
1210 write_sto_conf_mtop("CompELAssumedWholeConfiguration.pdb", *mtop
->name
, mtop
, x
, nullptr, ePBC
, box
);
1215 /*! \brief Initialize the swapstate structure, used for checkpoint writing.
1217 * The swapstate struct stores the information we need to make the channels
1218 * whole again after restarts from a checkpoint file. Here we do the following:
1219 * a) If we did not start from .cpt, we prepare the struct for proper .cpt writing,
1220 * b) if we did start from .cpt, we copy over the last whole structures from .cpt,
1221 * c) in any case, for subsequent checkpoint writing, we set the pointers in
1222 * swapstate to the x_old arrays, which contain the correct PBC representation of
1223 * multimeric channels at the last time step.
1225 static void init_swapstate(
1226 swaphistory_t
*swapstate
,
1229 const rvec
*x
, /* the initial positions */
1233 rvec
*x_pbc
= nullptr; /* positions of the whole MD system with molecules made whole */
1240 /* We always need the last whole positions such that
1241 * in the next time step we can make the channels whole again in PBC */
1242 if (swapstate
->bFromCpt
)
1244 /* Copy the last whole positions of each channel from .cpt */
1245 g
= &(s
->group
[eGrpSplit0
]);
1246 for (int i
= 0; i
< g
->nat
; i
++)
1248 copy_rvec(swapstate
->xc_old_whole
[eChan0
][i
], g
->xc_old
[i
]);
1250 g
= &(s
->group
[eGrpSplit1
]);
1251 for (int i
= 0; i
< g
->nat
; i
++)
1253 copy_rvec(swapstate
->xc_old_whole
[eChan1
][i
], g
->xc_old
[i
]);
1258 swapstate
->eSwapCoords
= ir
->eSwapCoords
;
1260 /* Set the number of ion types and allocate memory for checkpointing */
1261 swapstate
->nIonTypes
= s
->ngrp
- eSwapFixedGrpNR
;
1262 snew(swapstate
->ionType
, swapstate
->nIonTypes
);
1264 /* Store the total number of ions of each type in the swapstateIons
1265 * structure that is accessible during checkpoint writing */
1266 for (int ii
= 0; ii
< swapstate
->nIonTypes
; ii
++)
1268 swapstateIons_t
*gs
= &swapstate
->ionType
[ii
];
1269 gs
->nMol
= sc
->grp
[ii
+ eSwapFixedGrpNR
].nat
;
1272 /* Extract the initial split group positions. */
1274 /* Remove pbc, make molecule whole. */
1275 snew(x_pbc
, mtop
->natoms
);
1276 copy_rvecn(x
, x_pbc
, 0, mtop
->natoms
);
1278 /* This can only make individual molecules whole, not multimers */
1279 do_pbc_mtop(nullptr, ir
->ePBC
, box
, mtop
, x_pbc
);
1281 /* Output the starting structure? */
1282 outputStartStructureIfWanted(mtop
, x_pbc
, ir
->ePBC
, box
);
1284 /* If this is the first run (i.e. no checkpoint present) we assume
1285 * that the starting positions give us the correct PBC representation */
1286 for (int ig
= eGrpSplit0
; ig
<= eGrpSplit1
; ig
++)
1288 g
= &(s
->group
[ig
]);
1289 for (int i
= 0; i
< g
->nat
; i
++)
1291 copy_rvec(x_pbc
[g
->ind
[i
]], g
->xc_old
[i
]);
1296 /* Prepare swapstate arrays for later checkpoint writing */
1297 swapstate
->nat
[eChan0
] = s
->group
[eGrpSplit0
].nat
;
1298 swapstate
->nat
[eChan1
] = s
->group
[eGrpSplit1
].nat
;
1301 /* For subsequent checkpoint writing, set the swapstate pointers to the xc_old
1302 * arrays that get updated at every swapping step */
1303 swapstate
->xc_old_whole_p
[eChan0
] = &s
->group
[eGrpSplit0
].xc_old
;
1304 swapstate
->xc_old_whole_p
[eChan1
] = &s
->group
[eGrpSplit1
].xc_old
;
1307 /*! \brief Determine the total charge imbalance resulting from the swap groups */
1308 static real
getRequestedChargeImbalance(t_swap
*s
)
1313 real particle_charge
;
1314 real particle_number
[eCompNR
];
1316 // s->deltaQ = ( (-1) * s->comp[eCompA][eIonNEG].nat_req + s->comp[eCompA][eIonPOS].nat_req )
1317 // - ( (-1) * s->comp[eCompB][eIonNEG].nat_req + s->comp[eCompB][eIonPOS].nat_req );
1319 for (ig
= eSwapFixedGrpNR
; ig
< s
->ngrp
; ig
++)
1323 particle_charge
= g
->q
;
1324 particle_number
[eCompA
] = g
->comp
[eCompA
].nMolReq
;
1325 particle_number
[eCompB
] = g
->comp
[eCompB
].nMolReq
;
1327 DeltaQ
+= particle_charge
* (particle_number
[eCompA
] - particle_number
[eCompB
]);
1334 /*! \brief Sorts anions and cations into two separate groups
1336 * This routine should be called for the 'anions' and 'cations' group,
1337 * of which the indices were lumped together in the older version of the code.
1339 static void copyIndicesToGroup(
1347 /* If explicit ion counts were requested in the .mdp file
1348 * (by setting positive values for the number of ions),
1349 * we can make an additional consistency check here */
1350 if ( (g
->nmolReq
[eCompA
] < 0) && (g
->nmolReq
[eCompB
] < 0) )
1352 if (g
->nat
!= (g
->nmolReq
[eCompA
] + g
->nmolReq
[eCompB
]) )
1354 gmx_fatal_collective(FARGS
, cr
->mpi_comm_mysim
, MASTER(cr
),
1355 "%s Inconsistency while importing swap-related data from an old input file version.\n"
1356 "%s The requested ion counts in compartments A (%d) and B (%d)\n"
1357 "%s do not add up to the number of ions (%d) of this type for the group '%s'.\n",
1358 SwS
, SwSEmpty
, g
->nmolReq
[eCompA
], g
->nmolReq
[eCompB
], SwSEmpty
, g
->nat
, g
->molname
);
1362 srenew(g
->ind
, g
->nat
);
1363 for (int i
= 0; i
< g
->nat
; i
++)
1365 g
->ind
[i
] = indIons
[i
];
1370 /*! \brief Converts old .tpr file CompEL contents to new data layout.
1372 * If we have read an old .tpr file (tpxv <= tpxv_CompElPolyatomicIonsAndMultipleIonTypes),
1373 * anions and cations are stored together in group #3. In the new
1374 * format we store each ion type in a separate group.
1375 * The 'classic' groups are:
1376 * #0 split group 0 - OK
1377 * #1 split group 1 - OK
1379 * #3 anions - contains also cations, needs to be converted
1380 * #4 cations - empty before conversion
1383 static void convertOldToNewGroupFormat(
1389 t_swapGroup
*g
= &sc
->grp
[3];
1391 /* Loop through the atom indices of group #3 (anions) and put all indices
1392 * that belong to cations into the cation group.
1396 int *indAnions
= nullptr;
1397 int *indCations
= nullptr;
1398 snew(indAnions
, g
->nat
);
1399 snew(indCations
, g
->nat
);
1402 for (int i
= 0; i
< g
->nat
; i
++)
1404 const t_atom
&atom
= mtopGetAtomParameters(mtop
, g
->ind
[i
], &molb
);
1407 // This is an anion, add it to the list of anions
1408 indAnions
[nAnions
++] = g
->ind
[i
];
1412 // This is a cation, add it to the list of cations
1413 indCations
[nCations
++] = g
->ind
[i
];
1419 fprintf(stdout
, "%s Sorted %d ions into separate groups of %d anions and %d cations.\n",
1420 SwS
, g
->nat
, nAnions
, nCations
);
1424 /* Now we have the correct lists of anions and cations.
1425 * Copy it to the right groups.
1427 copyIndicesToGroup(indAnions
, nAnions
, g
, cr
);
1429 copyIndicesToGroup(indCations
, nCations
, g
, cr
);
1435 /*! \brief Returns TRUE if we started from an old .tpr
1437 * Then we need to re-sort anions and cations into separate groups */
1438 static gmx_bool
bConvertFromOldTpr(t_swapcoords
*sc
)
1440 // If the last group has no atoms it means we need to convert!
1441 if ( (sc
->ngrp
>= 5) && (0 == sc
->grp
[4].nat
) )
1449 void init_swapcoords(
1454 const t_state
*globalState
,
1455 ObservablesHistory
*oh
,
1457 const gmx_output_env_t
*oenv
,
1458 const MdrunOptions
&mdrunOptions
)
1463 swapstateIons_t
*gs
;
1464 gmx_bool bAppend
, bStartFromCpt
;
1465 swaphistory_t
*swapstate
= nullptr;
1467 if ( (PAR(cr
)) && !DOMAINDECOMP(cr
) )
1469 gmx_fatal(FARGS
, "Position swapping is only implemented for domain decomposition!");
1472 bAppend
= mdrunOptions
.continuationOptions
.appendFiles
;
1473 bStartFromCpt
= mdrunOptions
.continuationOptions
.startedFromCheckpoint
;
1476 snew(sc
->si_priv
, 1);
1479 if (mdrunOptions
.rerun
)
1483 gmx_fatal(FARGS
, "%s This module does not support reruns in parallel\nPlease request a serial run with -nt 1 / -np 1\n", SwS
);
1486 fprintf(stderr
, "%s Rerun - using every available frame\n", SwS
);
1488 sc
->nAverage
= 1; /* averaging makes no sense for reruns */
1491 if (MASTER(cr
) && !bAppend
)
1493 fprintf(fplog
, "\nInitializing ion/water position exchanges\n");
1494 please_cite(fplog
, "Kutzner2011b");
1497 switch (ir
->eSwapCoords
)
1513 const gmx_bool bVerbose
= mdrunOptions
.verbose
;
1515 // For compatibility with old .tpr files
1516 if (bConvertFromOldTpr(sc
) )
1518 convertOldToNewGroupFormat(sc
, mtop
, bVerbose
&& MASTER(cr
), cr
);
1521 /* Copy some data and pointers to the group structures for convenience */
1522 /* Number of atoms in the group */
1524 snew(s
->group
, s
->ngrp
);
1525 for (int i
= 0; i
< s
->ngrp
; i
++)
1527 s
->group
[i
].nat
= sc
->grp
[i
].nat
;
1528 s
->group
[i
].ind
= sc
->grp
[i
].ind
;
1529 s
->group
[i
].molname
= sc
->grp
[i
].molname
;
1532 /* Check for overlapping atoms */
1533 check_swap_groups(s
, mtop
->natoms
, bVerbose
&& MASTER(cr
));
1535 /* Allocate space for the collective arrays for all groups */
1536 /* For the collective position array */
1537 for (int i
= 0; i
< s
->ngrp
; i
++)
1540 snew(g
->xc
, g
->nat
);
1541 snew(g
->c_ind_loc
, g
->nat
);
1543 /* For the split groups (the channels) we need some extra memory to
1544 * be able to make the molecules whole even if they span more than
1545 * half of the box size. */
1546 if ( (i
== eGrpSplit0
) || (i
== eGrpSplit1
) )
1548 snew(g
->xc_shifts
, g
->nat
);
1549 snew(g
->xc_eshifts
, g
->nat
);
1550 snew(g
->xc_old
, g
->nat
);
1556 if (oh
->swapHistory
== nullptr)
1558 oh
->swapHistory
= std::unique_ptr
<swaphistory_t
>(new swaphistory_t
{});
1560 swapstate
= oh
->swapHistory
.get();
1562 init_swapstate(swapstate
, sc
, mtop
, as_rvec_array(globalState
->x
.data()), globalState
->box
, ir
);
1565 /* After init_swapstate we have a set of (old) whole positions for our
1566 * channels. Now transfer that to all nodes */
1569 for (int ig
= eGrpSplit0
; ig
<= eGrpSplit1
; ig
++)
1571 g
= &(s
->group
[ig
]);
1572 gmx_bcast((g
->nat
)*sizeof((g
->xc_old
)[0]), g
->xc_old
, (cr
));
1576 /* Make sure that all molecules in the solvent and ion groups contain the
1577 * same number of atoms each */
1578 for (int ig
= eGrpSolvent
; ig
< s
->ngrp
; ig
++)
1582 g
= &(s
->group
[ig
]);
1583 g
->apm
= get_group_apm_check(ig
, s
, MASTER(cr
) && bVerbose
, mtop
);
1585 /* Since all molecules of a group are equal, we only need enough space
1586 * to determine properties of a single molecule at at time */
1587 snew(g
->m
, g
->apm
); /* For the center of mass */
1588 charge
= 0; /* To determine the charge imbalance */
1590 for (int j
= 0; j
< g
->apm
; j
++)
1592 const t_atom
&atom
= mtopGetAtomParameters(mtop
, g
->ind
[j
], &molb
);
1596 /* Total charge of one molecule of this group: */
1601 /* Need mass-weighted center of split group? */
1602 for (int j
= eGrpSplit0
; j
<= eGrpSplit1
; j
++)
1605 if (TRUE
== sc
->massw_split
[j
])
1607 /* Save the split group masses if mass-weighting is requested */
1610 for (int i
= 0; i
< g
->nat
; i
++)
1612 g
->m
[i
] = mtopGetAtomMass(mtop
, g
->ind
[i
], &molb
);
1617 /* Make a t_pbc struct on all nodes so that the molecules
1618 * chosen for an exchange can be made whole. */
1625 fprintf(stderr
, "%s Opening output file %s%s\n", SwS
, fn
, bAppend
? " for appending" : "");
1628 s
->fpout
= gmx_fio_fopen(fn
, bAppend
? "a" : "w" );
1632 xvgr_header(s
->fpout
, "Molecule counts", "Time (ps)", "counts", exvggtXNY
, oenv
);
1634 for (int ig
= 0; ig
< s
->ngrp
; ig
++)
1636 g
= &(s
->group
[ig
]);
1637 fprintf(s
->fpout
, "# %s group '%s' contains %d atom%s",
1638 ig
< eSwapFixedGrpNR
? eSwapFixedGrp_names
[ig
] : "Ion",
1639 g
->molname
, g
->nat
, (g
->nat
> 1) ? "s" : "");
1640 if (!(eGrpSplit0
== ig
|| eGrpSplit1
== ig
) )
1642 fprintf(s
->fpout
, " with %d atom%s in each molecule of charge %g",
1643 g
->apm
, (g
->apm
> 1) ? "s" : "", g
->q
);
1645 fprintf(s
->fpout
, ".\n");
1648 fprintf(s
->fpout
, "#\n# Initial positions of split groups:\n");
1651 for (int j
= eGrpSplit0
; j
<= eGrpSplit1
; j
++)
1654 for (int i
= 0; i
< g
->nat
; i
++)
1656 copy_rvec(globalState
->x
[sc
->grp
[j
].ind
[i
]], g
->xc
[i
]);
1658 /* xc has the correct PBC representation for the two channels, so we do
1659 * not need to correct for that */
1660 get_center(g
->xc
, g
->m
, g
->nat
, g
->center
);
1663 fprintf(s
->fpout
, "# %s group %s-center %5f nm\n", eSwapFixedGrp_names
[j
],
1664 DimStr
[s
->swapdim
], g
->center
[s
->swapdim
]);
1670 if ( (0 != sc
->bulkOffset
[eCompA
]) || (0 != sc
->bulkOffset
[eCompB
]) )
1672 fprintf(s
->fpout
, "#\n");
1673 fprintf(s
->fpout
, "# You provided an offset for the position of the bulk layer(s).\n");
1674 fprintf(s
->fpout
, "# That means the layers to/from which ions and water molecules are swapped\n");
1675 fprintf(s
->fpout
, "# are not midway (= at 0.0) between the compartment-defining layers (at +/- 1.0).\n");
1676 fprintf(s
->fpout
, "# bulk-offsetA = %g\n", sc
->bulkOffset
[eCompA
]);
1677 fprintf(s
->fpout
, "# bulk-offsetB = %g\n", sc
->bulkOffset
[eCompB
]);
1680 fprintf(s
->fpout
, "#\n");
1681 fprintf(s
->fpout
, "# Split0 cylinder radius %f nm, up %f nm, down %f nm\n",
1682 sc
->cyl0r
, sc
->cyl0u
, sc
->cyl0l
);
1683 fprintf(s
->fpout
, "# Split1 cylinder radius %f nm, up %f nm, down %f nm\n",
1684 sc
->cyl1r
, sc
->cyl1u
, sc
->cyl1l
);
1686 fprintf(s
->fpout
, "#\n");
1687 if (!mdrunOptions
.rerun
)
1689 fprintf(s
->fpout
, "# Coupling constant (number of swap attempt steps to average over): %d (translates to %f ps).\n",
1690 sc
->nAverage
, sc
->nAverage
*sc
->nstswap
*ir
->delta_t
);
1691 fprintf(s
->fpout
, "# Threshold is %f\n", sc
->threshold
);
1692 fprintf(s
->fpout
, "#\n");
1693 fprintf(s
->fpout
, "# Remarks about which atoms passed which channel use global atoms numbers starting at one.\n");
1702 /* Prepare for parallel or serial run */
1705 for (int ig
= 0; ig
< s
->ngrp
; ig
++)
1707 g
= &(s
->group
[ig
]);
1710 g
->ind_loc
= nullptr;
1715 for (int ig
= 0; ig
< s
->ngrp
; ig
++)
1717 g
= &(s
->group
[ig
]);
1718 g
->nat_loc
= g
->nat
;
1719 g
->ind_loc
= g
->ind
;
1720 /* c_ind_loc needs to be set to identity in the serial case */
1721 for (int i
= 0; i
< g
->nat
; i
++)
1723 g
->c_ind_loc
[i
] = i
;
1728 /* Allocate memory to remember the past particle counts for time averaging */
1729 for (int ig
= eSwapFixedGrpNR
; ig
< s
->ngrp
; ig
++)
1731 g
= &(s
->group
[ig
]);
1732 for (int ic
= 0; ic
< eCompNR
; ic
++)
1734 snew(g
->comp
[ic
].nMolPast
, sc
->nAverage
);
1738 /* Get the initial particle concentrations and let the other nodes know */
1743 get_initial_ioncounts_from_cpt(ir
, swapstate
, cr
, bVerbose
);
1747 fprintf(stderr
, "%s Determining initial numbers of ions per compartment.\n", SwS
);
1748 get_initial_ioncounts(ir
, as_rvec_array(globalState
->x
.data()), globalState
->box
, cr
, mdrunOptions
.rerun
);
1751 /* Prepare (further) checkpoint writes ... */
1754 /* Consistency check */
1755 if (swapstate
->nAverage
!= sc
->nAverage
)
1757 gmx_fatal(FARGS
, "%s Ion count averaging steps mismatch! checkpoint: %d, tpr: %d",
1758 SwS
, swapstate
->nAverage
, sc
->nAverage
);
1763 swapstate
->nAverage
= sc
->nAverage
;
1765 fprintf(stderr
, "%s Setting pointers for checkpoint writing\n", SwS
);
1766 for (int ic
= 0; ic
< eCompNR
; ic
++)
1768 for (int ig
= eSwapFixedGrpNR
; ig
< s
->ngrp
; ig
++)
1771 gs
= &swapstate
->ionType
[ig
- eSwapFixedGrpNR
];
1773 gs
->nMolReq_p
[ic
] = &(g
->comp
[ic
].nMolReq
);
1774 gs
->nMolPast_p
[ic
] = &(g
->comp
[ic
].nMolPast
[0]);
1775 gs
->inflow_net_p
[ic
] = &(g
->comp
[ic
].inflow_net
);
1779 /* Determine the total charge imbalance */
1780 s
->deltaQ
= getRequestedChargeImbalance(s
);
1784 fprintf(stderr
, "%s Requested charge imbalance is Q(A) - Q(B) = %g e.\n", SwS
, s
->deltaQ
);
1788 fprintf(s
->fpout
, "# Requested charge imbalance is Q(A)-Q(B) = %g e.\n", s
->deltaQ
);
1794 bc_initial_concentrations(cr
, ir
->swap
);
1797 /* Update the time-averaged number of molecules for all groups and compartments */
1798 for (int ig
= eSwapFixedGrpNR
; ig
< sc
->ngrp
; ig
++)
1801 for (int ic
= 0; ic
< eCompNR
; ic
++)
1803 update_time_window(&g
->comp
[ic
], sc
->nAverage
, -1);
1807 /* Initialize arrays that keep track of through which channel the ions go */
1808 detect_flux_per_channel_init(s
, swapstate
, bStartFromCpt
);
1810 /* We need to print the legend if we open this file for the first time. */
1811 if (MASTER(cr
) && !bAppend
)
1813 print_ionlist_legend(ir
, oenv
);
1818 void finish_swapcoords(t_swapcoords
*sc
)
1820 if (sc
->si_priv
->fpout
)
1822 // Close the swap output file
1823 gmx_fio_fclose(sc
->si_priv
->fpout
);
1828 void dd_make_local_swap_groups(gmx_domdec_t
*dd
, t_swapcoords
*sc
)
1834 /* Make split groups, solvent group, and user-defined groups of particles
1835 * under control of the swap protocol */
1836 for (ig
= 0; ig
< sc
->ngrp
; ig
++)
1838 g
= &(sc
->si_priv
->group
[ig
]);
1839 dd_make_local_group_indices(dd
->ga2la
, g
->nat
, g
->ind
,
1840 &(g
->nat_loc
), &(g
->ind_loc
), &(g
->nalloc_loc
), g
->c_ind_loc
);
1845 /*! \brief Do we need to swap a molecule in any of the ion groups with a water molecule at this step?
1847 * From the requested and average molecule counts we determine whether a swap is needed
1848 * at this time step.
1850 static gmx_bool
need_swap(t_swapcoords
*sc
)
1858 for (ig
= eSwapFixedGrpNR
; ig
< sc
->ngrp
; ig
++)
1862 for (ic
= 0; ic
< eCompNR
; ic
++)
1864 if (g
->comp
[ic
].nMolReq
- g
->comp
[ic
].nMolAv
>= sc
->threshold
)
1874 /*! \brief Return the index of an atom or molecule suitable for swapping.
1876 * Returns the index of an atom that is far off the compartment boundaries,
1877 * that is near to the bulk layer to/from which the swaps take place.
1878 * Other atoms of the molecule (if any) will directly follow the returned index.
1880 * \param[in] comp Structure containing compartment-specific data.
1881 * \param[in] molname Name of the molecule.
1883 * \returns Index of the first atom of the molecule chosen for a position exchange.
1885 static int get_index_of_distant_atom(
1886 t_compartment
*comp
,
1887 const char molname
[])
1890 real d
= GMX_REAL_MAX
;
1893 /* comp->nat contains the original number of atoms in this compartment
1894 * prior to doing any swaps. Some of these atoms may already have been
1895 * swapped out, but then they are marked with a distance of GMX_REAL_MAX
1897 for (int iMol
= 0; iMol
< comp
->nMolBefore
; iMol
++)
1899 if (comp
->dist
[iMol
] < d
)
1902 d
= comp
->dist
[ibest
];
1908 gmx_fatal(FARGS
, "Could not get index of %s atom. Compartment contains %d %s molecules before swaps.",
1909 molname
, comp
->nMolBefore
, molname
);
1912 /* Set the distance of this index to infinity such that it won't get selected again in
1915 comp
->dist
[ibest
] = GMX_REAL_MAX
;
1917 return comp
->ind
[ibest
];
1921 /*! \brief Swaps centers of mass and makes molecule whole if broken */
1922 static void translate_positions(
1930 rvec reference
, dx
, correctPBCimage
;
1933 /* Use the first atom as the reference for PBC */
1934 copy_rvec(x
[0], reference
);
1936 for (i
= 0; i
< apm
; i
++)
1938 /* PBC distance between position and reference */
1939 pbc_dx(pbc
, x
[i
], reference
, dx
);
1941 /* Add PBC distance to reference */
1942 rvec_add(reference
, dx
, correctPBCimage
);
1944 /* Subtract old_com from correct image and add new_com */
1945 rvec_dec(correctPBCimage
, old_com
);
1946 rvec_inc(correctPBCimage
, new_com
);
1948 copy_rvec(correctPBCimage
, x
[i
]);
1953 /*! \brief Write back the the modified local positions from the collective array to the official positions. */
1954 static void apply_modified_positions(
1961 for (l
= 0; l
< g
->nat_loc
; l
++)
1963 /* Get the right local index to write to */
1965 /* Where is the local atom in the collective array? */
1966 cind
= g
->c_ind_loc
[l
];
1968 /* Copy the possibly modified position */
1969 copy_rvec(g
->xc
[cind
], x
[ii
]);
1974 gmx_bool
do_swapcoords(
1979 gmx_wallcycle
*wcycle
,
1987 int j
, ic
, ig
, nswaps
;
1988 int thisC
, otherC
; /* Index into this compartment and the other one */
1989 gmx_bool bSwap
= FALSE
;
1990 t_swapgrp
*g
, *gsol
;
1992 rvec com_solvent
, com_particle
; /* solvent and swap molecule's center of mass */
1995 wallcycle_start(wcycle
, ewcSWAP
);
2000 set_pbc(s
->pbc
, ir
->ePBC
, box
);
2002 /* Assemble the positions of the split groups, i.e. the channels.
2003 * Here we also pass a shifts array to communicate_group_positions(), so that it can make
2004 * the molecules whole even in cases where they span more than half of the box in
2006 for (ig
= eGrpSplit0
; ig
<= eGrpSplit1
; ig
++)
2008 g
= &(s
->group
[ig
]);
2009 communicate_group_positions(cr
, g
->xc
, g
->xc_shifts
, g
->xc_eshifts
, TRUE
,
2010 x
, g
->nat
, g
->nat_loc
, g
->ind_loc
, g
->c_ind_loc
, g
->xc_old
, box
);
2012 get_center(g
->xc
, g
->m
, g
->nat
, g
->center
); /* center of split groups == channels */
2015 /* Assemble the positions of the ions (ig = 3, 4, ...). These molecules should
2016 * be small and we can always make them whole with a simple distance check.
2017 * Therefore we pass NULL as third argument. */
2018 for (ig
= eSwapFixedGrpNR
; ig
< s
->ngrp
; ig
++)
2020 g
= &(s
->group
[ig
]);
2021 communicate_group_positions(cr
, g
->xc
, nullptr, nullptr, FALSE
,
2022 x
, g
->nat
, g
->nat_loc
, g
->ind_loc
, g
->c_ind_loc
, nullptr, nullptr);
2024 /* Determine how many ions of this type each compartment contains */
2025 sortMoleculesIntoCompartments(g
, cr
, sc
, box
, step
, s
->fpout
, bRerun
, FALSE
);
2028 /* Output how many ions are in the compartments */
2031 print_ionlist(s
, t
, "");
2034 /* If we are doing a rerun, we are finished here, since we cannot perform
2041 /* Do we have to perform a swap? */
2042 bSwap
= need_swap(sc
);
2045 /* Since we here know that we have to perform ion/water position exchanges,
2046 * we now assemble the solvent positions */
2047 g
= &(s
->group
[eGrpSolvent
]);
2048 communicate_group_positions(cr
, g
->xc
, nullptr, nullptr, FALSE
,
2049 x
, g
->nat
, g
->nat_loc
, g
->ind_loc
, g
->c_ind_loc
, nullptr, nullptr);
2051 /* Determine how many molecules of solvent each compartment contains */
2052 sortMoleculesIntoCompartments(g
, cr
, sc
, box
, step
, s
->fpout
, bRerun
, TRUE
);
2054 /* Save number of solvent molecules per compartment prior to any swaps */
2055 g
->comp
[eCompA
].nMolBefore
= g
->comp
[eCompA
].nMol
;
2056 g
->comp
[eCompB
].nMolBefore
= g
->comp
[eCompB
].nMol
;
2058 for (ig
= eSwapFixedGrpNR
; ig
< s
->ngrp
; ig
++)
2060 g
= &(s
->group
[ig
]);
2062 for (ic
= 0; ic
< eCompNR
; ic
++)
2064 /* Determine in which compartment ions are missing and where they are too many */
2065 g
->vacancy
[ic
] = g
->comp
[ic
].nMolReq
- g
->comp
[ic
].nMolAv
;
2067 /* Save number of ions per compartment prior to swaps */
2068 g
->comp
[ic
].nMolBefore
= g
->comp
[ic
].nMol
;
2072 /* Now actually perform the particle exchanges, one swap group after another */
2073 gsol
= &s
->group
[eGrpSolvent
];
2074 for (ig
= eSwapFixedGrpNR
; ig
< s
->ngrp
; ig
++)
2078 for (thisC
= 0; thisC
< eCompNR
; thisC
++)
2080 /* Index to the other compartment */
2081 otherC
= (thisC
+1) % eCompNR
;
2083 while (g
->vacancy
[thisC
] >= sc
->threshold
)
2085 /* Swap in an ion */
2087 /* Get the xc-index of the first atom of a solvent molecule of this compartment */
2088 isol
= get_index_of_distant_atom(&gsol
->comp
[thisC
], gsol
->molname
);
2090 /* Get the xc-index of a particle from the other compartment */
2091 iion
= get_index_of_distant_atom(&g
->comp
[otherC
], g
->molname
);
2093 get_molecule_center(&gsol
->xc
[isol
], gsol
->apm
, gsol
->m
, com_solvent
, s
->pbc
);
2094 get_molecule_center(&g
->xc
[iion
], g
->apm
, g
->m
, com_particle
, s
->pbc
);
2096 /* Subtract solvent molecule's center of mass and add swap particle's center of mass */
2097 translate_positions(&gsol
->xc
[isol
], gsol
->apm
, com_solvent
, com_particle
, s
->pbc
);
2098 /* Similarly for the swap particle, subtract com_particle and add com_solvent */
2099 translate_positions(&g
->xc
[iion
], g
->apm
, com_particle
, com_solvent
, s
->pbc
);
2101 /* Keep track of the changes */
2102 g
->vacancy
[thisC
]--;
2103 g
->vacancy
[otherC
]++;
2104 g
->comp
[thisC
].nMol
++;
2105 g
->comp
[otherC
].nMol
--;
2106 g
->comp
[thisC
].inflow_net
++;
2107 g
->comp
[otherC
].inflow_net
--;
2108 /* Correct the past time window to still get the right averages from now on */
2109 g
->comp
[thisC
].nMolAv
++;
2110 g
->comp
[otherC
].nMolAv
--;
2111 for (j
= 0; j
< sc
->nAverage
; j
++)
2113 g
->comp
[thisC
].nMolPast
[j
]++;
2114 g
->comp
[otherC
].nMolPast
[j
]--;
2116 /* Clear ion history */
2119 int iMol
= iion
/ g
->apm
;
2120 g
->channel_label
[iMol
] = eChHistPassedNone
;
2121 g
->comp_from
[iMol
] = eDomainNotset
;
2123 /* That was the swap */
2128 if (nswaps
&& bVerbose
)
2130 fprintf(stderr
, "%s Performed %d swap%s in step %" GMX_PRId64
" for iontype %s.\n",
2131 SwS
, nswaps
, nswaps
> 1 ? "s" : "", step
, g
->molname
);
2135 if (s
->fpout
!= nullptr)
2137 print_ionlist(s
, t
, " # after swap");
2140 /* For the solvent and user-defined swap groups, each rank writes back its
2141 * (possibly modified) local positions to the official position array. */
2142 for (ig
= eGrpSolvent
; ig
< s
->ngrp
; ig
++)
2145 apply_modified_positions(g
, x
);
2148 } /* end of if(bSwap) */
2150 wallcycle_stop(wcycle
, ewcSWAP
);