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Commit df3390e2 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
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update formatting to closer match LAMMPS' programming style

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src/USER-PLUMED/fix_plumed.cpp
+ 102
− 85
View file @ df3390e2
......@@ -55,6 +55,8 @@
#include "plumed/wrapper/Plumed.h"
/* -------------------------------------------------------------------- */
using namespace LAMMPS_NS;
using namespace FixConst;
......@@ -62,76 +64,88 @@ using namespace FixConst;
FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg),
p(NULL),
nlocal(0),
gatindex(NULL),
masses(NULL),
charges(NULL),
id_pe(NULL),
id_press(NULL)
p(NULL), nlocal(0), gatindex(NULL), masses(NULL), charges(NULL),
id_pe(NULL), id_press(NULL)
{
// Not sure this is really necessary:
if (!atom->tag_enable) error->all(FLERR,"fix plumed requires atom tags");
// Initialize plumed:
if (!atom->tag_enable)
error->all(FLERR,"Fix plumed requires atom tags");
if (igroup != 0 && comm->me == 0)
error->warning(FLERR,"Fix group for fix plumed is not 'all'. "
"Group will be ignored.");
p=new PLMD::Plumed;
// Check API version
int api_version; p->cmd("getApiVersion",&api_version);
if( api_version>6 ) error->all(FLERR,"invalid api version for PLUMED");
// If the -partition option is activated then enable inter-partition communication
// Check API version
int api_version;
p->cmd("getApiVersion",&api_version);
if (api_version > 6)
error->all(FLERR,"Incompatible API version for PLUMED in fix plumed");
// If the -partition option is activated then enable
// inter-partition communication
if (universe->existflag == 1) {
int me;
MPI_Comm inter_comm;
MPI_Comm_rank(world,&me);
// Change MPI_COMM_WORLD to universe->uworld which seems more appropriate
MPI_Comm_split(universe->uworld,me,0,&inter_comm);
p->cmd("GREX setMPIIntracomm",&world);
if (me == 0) {
// The inter-partition communicator is only defined for the root in
// each partition (a.k.a. world). This is due to the way in which
// it is defined inside plumed.
p->cmd("GREX setMPIIntercomm",&inter_comm);
}
p->cmd("GREX init",NULL);
int me;
MPI_Comm inter_comm;
MPI_Comm_rank(world,&me);
// Change MPI_COMM_WORLD to universe->uworld which seems more appropriate
MPI_Comm_split(universe->uworld,me,0,&inter_comm);
p->cmd("GREX setMPIIntracomm",&world);
if (me == 0) {
// The inter-partition communicator is only defined for the root in
// each partition (a.k.a. world). This is due to the way in which
// it is defined inside plumed.
p->cmd("GREX setMPIIntercomm",&inter_comm);
}
p->cmd("GREX init",NULL);
}
// The general communicator is independent of the existence of partitions,
// if there are partitions, world is defined within each partition,
// whereas if partitions are not defined then world is equal to MPI_COMM_WORLD.
// if there are partitions, world is defined within each partition,
// whereas if partitions are not defined then world is equal to
// MPI_COMM_WORLD.
p->cmd("setMPIComm",&world);
// Set up units
// LAMMPS units wrt kj/mol - nm - ps
// Set up units
// Set up units
// LAMMPS units wrt kj/mol - nm - ps
// Set up units
if (force->boltz == 1.0){
// LAMMPS units lj
if (force->boltz == 1.0) {
// LAMMPS units lj
p->cmd("setNaturalUnits");
} else {
double energyUnits=1.0;
double lengthUnits=1.0;
double timeUnits=1.0;
if (force->boltz == 0.0019872067){
// LAMMPS units real :: kcal/mol; angstrom; fs
if (force->boltz == 0.0019872067) {
// LAMMPS units real :: kcal/mol; angstrom; fs
energyUnits=4.184;
lengthUnits=0.1;
timeUnits=0.001;
} else if (force->boltz == 8.617343e-5){
// LAMMPS units metal :: eV; angstrom; ps
} else if (force->boltz == 8.617343e-5) {
// LAMMPS units metal :: eV; angstrom; ps
energyUnits=96.48530749925792;
lengthUnits=0.1;
timeUnits=1.0;
} else if (force->boltz == 1.3806504e-23){
// LAMMPS units si :: Joule, m; s
} else if (force->boltz == 1.3806504e-23) {
// LAMMPS units si :: Joule, m; s
energyUnits=0.001;
lengthUnits=1.e-9;
timeUnits=1.e-12;
} else if (force->boltz == 1.3806504e-16){
// LAMMPS units cgs :: erg; cms;, s
} else if (force->boltz == 1.3806504e-16) {
// LAMMPS units cgs :: erg; cms;, s
energyUnits=6.0221418e13;
lengthUnits=1.e-7;
timeUnits=1.e-12;
} else if (force->boltz == 3.16681534e-6){
// LAMMPS units electron :: Hartree, bohr, fs
} else if (force->boltz == 3.16681534e-6) {
// LAMMPS units electron :: Hartree, bohr, fs
energyUnits=2625.5257;
lengthUnits=0.052917725;
timeUnits=0.001;
......@@ -141,12 +155,13 @@ FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) :
p->cmd("setMDTimeUnits",&timeUnits);
}
// Read fix parameters:
// Read fix parameters:
int next=0;
for(int i=3;i<narg;++i){
if(!strcmp(arg[i],"outfile")) next=1;
else if(next==1){
if(universe->existflag == 1){
for (int i=3;i<narg;++i) {
if (!strcmp(arg[i],"outfile")) {
next=1;
} else if (next==1) {
if (universe->existflag == 1) {
// Each replica writes an independent log file
// with suffix equal to the replica id
char str_num[32], logFile[1024];
......@@ -160,16 +175,16 @@ FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) :
p->cmd("setLogFile",arg[i]);
next=0;
}
}
else if(!strcmp(arg[i],"plumedfile"))next=2;
else if(next==2){
} else if (!strcmp(arg[i],"plumedfile")) {
next=2;
} else if (next==2) {
p->cmd("setPlumedDat",arg[i]);
next=0;
}
else error->all(FLERR,"syntax error in fix plumed - use 'fix name plumed plumedfile plumed.dat outfile plumed.out' ");
} else error->all(FLERR,"Syntax error - use 'fix <fix-ID> plumed "
"plumedfile plumed.dat outfile plumed.out' ");
}
if(next==1) error->all(FLERR,"missing argument for outfile option");
if(next==2) error->all(FLERR,"missing argument for plumedfile option");
if (next==1) error->all(FLERR,"missing argument for outfile option");
if (next==2) error->all(FLERR,"missing argument for plumedfile option");
p->cmd("setMDEngine","LAMMPS");
......@@ -183,10 +198,12 @@ FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) :
thermo_virial=1;
scalar_flag = 1;
// This is the real initialization:
// This is the real initialization:
p->cmd("init");
// Define compute to calculate potential energy
// Define compute to calculate potential energy
id_pe = new char[7];
id_pe = (char *) "plmd_pe";
char **newarg = new char*[3];
......@@ -220,7 +237,7 @@ FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) :
strncmp(modify->fix[i]->style,"npt",3) ||
strncmp(modify->fix[i]->style,"npt_sphere",10) )
error->all(FLERR,"Fix plumed must be called before fix_nh derived fixes, "
"for instance nph and npt fixes");
"for instance nph and npt fixes");
}
}
......@@ -248,7 +265,7 @@ void FixPlumed::init()
nlevels_respa = ((Respa *) update->integrate)->nlevels;
// This avoids nan pressure if compute_pressure is called
// in a setup method
for(int i=0;i<6;i++) virial[i] = 0.;
for (int i=0;i<6;i++) virial[i] = 0.;
}
void FixPlumed::setup(int vflag)
......@@ -281,22 +298,22 @@ void FixPlumed::min_setup(int vflag)
void FixPlumed::post_force(int /* vflag */)
{
// Check tag is enabled
if( !atom->tag_enable ) error->all(FLERR,"to run PLUMED you must have tag_enable==1");
if ( !atom->tag_enable ) error->all(FLERR,"to run PLUMED you must have tag_enable==1");
int update_gatindex=0;
// Try to find out if the domain decomposition has been updated:
if(nlocal!=atom->nlocal){
if(charges) delete [] charges;
if(masses) delete [] masses;
if(gatindex) delete [] gatindex;
if (nlocal!=atom->nlocal) {
if (charges) delete [] charges;
if (masses) delete [] masses;
if (gatindex) delete [] gatindex;
nlocal=atom->nlocal;
gatindex=new int [nlocal];
masses=new double [nlocal];
charges=new double [nlocal];
update_gatindex=1;
} else {
for(int i=0;i<nlocal;i++){
if(gatindex[i]!=atom->tag[i]-1){
for (int i=0;i<nlocal;i++) {
if (gatindex[i]!=atom->tag[i]-1) {
update_gatindex=1;
break;
}
......@@ -306,19 +323,19 @@ void FixPlumed::post_force(int /* vflag */)
// In case it has been updated, rebuild the local mass/charges array
// and tell plumed about the change:
if(update_gatindex){
for(int i=0;i<nlocal;i++) gatindex[i]=atom->tag[i]-1;
if (update_gatindex) {
for (int i=0;i<nlocal;i++) gatindex[i]=atom->tag[i]-1;
// Get masses
if(atom->rmass_flag) {
for(int i=0;i<nlocal;i++) masses[i]=atom->rmass[i];
if (atom->rmass_flag) {
for (int i=0;i<nlocal;i++) masses[i]=atom->rmass[i];
} else {
for(int i=0;i<nlocal;i++) masses[i]=atom->mass[atom->type[i]];
for (int i=0;i<nlocal;i++) masses[i]=atom->mass[atom->type[i]];
}
// Get charges
if(atom->q_flag) {
for(int i=0;i<nlocal;i++) charges[i]=atom->q[i];
if (atom->q_flag) {
for (int i=0;i<nlocal;i++) charges[i]=atom->q[i];
} else {
for(int i=0;i<nlocal;i++) charges[i]=0.0;
for (int i=0;i<nlocal;i++) charges[i]=0.0;
}
p->cmd("setAtomsNlocal",&nlocal);
p->cmd("setAtomsGatindex",gatindex);
......@@ -327,9 +344,9 @@ void FixPlumed::post_force(int /* vflag */)
// set up local virial/box. plumed uses full 3x3 matrices
double plmd_virial[3][3];
for(int i=0;i<3;i++) for(int j=0;j<3;j++) plmd_virial[i][j]=0.0;
for (int i=0;i<3;i++) for (int j=0;j<3;j++) plmd_virial[i][j]=0.0;
double box[3][3];
for(int i=0;i<3;i++) for(int j=0;j<3;j++) box[i][j]=0.0;
for (int i=0;i<3;i++) for (int j=0;j<3;j++) box[i][j]=0.0;
box[0][0]=domain->h[0];
box[1][1]=domain->h[1];
box[2][2]=domain->h[2];
......@@ -338,7 +355,7 @@ void FixPlumed::post_force(int /* vflag */)
box[1][0]=domain->h[5];
// Make initial of virial of this fix zero
// The following line is very important, otherwise the compute pressure will include
for(int i=0;i<6;++i) virial[i] = 0.;
for (int i=0;i<6;++i) virial[i] = 0.;
// local variable with timestep:
int step=update->ntimestep;
......@@ -349,7 +366,7 @@ void FixPlumed::post_force(int /* vflag */)
p->cmd("setBox",&box[0][0]);
p->cmd("setForces",&atom->f[0][0]);
p->cmd("setMasses",&masses[0]);
if(atom->q) p->cmd("setCharges",&charges[0]);
if (atom->q) p->cmd("setCharges",&charges[0]);
p->cmd("getBias",&bias);
// Pass virial to plumed
// If energy is needed virial_plmd is equal to Lammps' virial
......@@ -368,9 +385,9 @@ void FixPlumed::post_force(int /* vflag */)
// Error if tail corrections are included
if (force->pair && force->pair->tail_flag)
error->all(FLERR,"Tail corrections to the pair potential included."
" The energy cannot be biased in this case."
" Remove the tail corrections by removing the"
" command: pair_modify tail yes");
" The energy cannot be biased in this case."
" Remove the tail corrections by removing the"
" command: pair_modify tail yes");
// compute the potential energy
double pot_energy = 0.;
c_pe->compute_scalar();
......@@ -386,7 +403,7 @@ void FixPlumed::post_force(int /* vflag */)
virial_lmp = c_press->vector;
// Check if pressure is finite
if (!std::isfinite(virial_lmp[0]) || !std::isfinite(virial_lmp[1]) || !std::isfinite(virial_lmp[2])
|| !std::isfinite(virial_lmp[3]) || !std::isfinite(virial_lmp[4]) || !std::isfinite(virial_lmp[5]))
|| !std::isfinite(virial_lmp[3]) || !std::isfinite(virial_lmp[4]) || !std::isfinite(virial_lmp[5]))
error->all(FLERR,"Non-numeric virial - Plumed cannot work with that");
// Convert pressure to virial per number of MPI processes
// From now on all virials are divided by the number of MPI processes
......@@ -397,7 +414,7 @@ void FixPlumed::post_force(int /* vflag */)
} else {
inv_volume = 1.0 / (domain->xprd * domain->yprd);
}
for(int i=0;i<6;i++) virial_lmp[i] /= (inv_volume * nktv2p * nprocs);
for (int i=0;i<6;i++) virial_lmp[i] /= (inv_volume * nktv2p * nprocs);
// Convert virial from lammps to plumed representation
plmd_virial[0][0]=-virial_lmp[0];
plmd_virial[1][1]=-virial_lmp[1];
......@@ -407,7 +424,7 @@ void FixPlumed::post_force(int /* vflag */)
plmd_virial[1][2]=-virial_lmp[5];
} else {
virial_lmp = new double[6];
for(int i=0;i<6;i++) virial_lmp[i] = 0.;
for (int i=0;i<6;i++) virial_lmp[i] = 0.;
}
// do the real calculation:
p->cmd("performCalc");
......
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