ICODE-ADC/lammps
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cleanup

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This commit is contained in:
Axel Kohlmeyer
2021-07-15 16:40:15 -04:00
parent e87fae5c92
commit 5be930fa76
1 changed files with 21 additions and 38 deletions
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59
src/USER-MISC/pair_e3b.cpp
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@ -17,20 +17,22 @@
#include "pair_e3b.h"
#include "atom.h"
#include "citeme.h"
#include "comm.h"
#include "domain.h"
#include "error.h"
#include "force.h"
#include "memory.h"
#include "neigh_list.h"
#include "neighbor.h"
#include "update.h"
#include <cmath>
#include <cstring>
#include <algorithm>
#include "atom.h"
#include "neighbor.h"
#include "neigh_list.h"
#include "force.h"
#include "comm.h"
#include "memory.h"
#include "error.h"
#include "update.h"
#include "domain.h"
#include "citeme.h"
#include <iostream>
#include <limits>
//these are defined here to avoid confusing hardcoded indices, but
//they do not allow flexibility. If they are changed the code will break
@ -396,10 +398,6 @@ void PairE3B::coeff(int narg, char **arg)
if (narg < 4)
error->all(FLERR,"There must be at least one keyword given to pair_coeff");
// ensure I,J args are * *
if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0)
error->all(FLERR,"Incorrect args for pair coefficients");
// clear setflag since coeff() called once with I,J = * *
int n = atom->ntypes;
for (int i = 1; i <= n; i++)
@ -411,7 +409,6 @@ void PairE3B::coeff(int narg, char **arg)
//parse keyword/value pairs
double bondL=0.0; //OH bond length
bool repeatFlag=false;
int presetFlag;
//clear parameters
e2=ea=eb=ec=k3=k2=NAN;
@ -443,13 +440,9 @@ void PairE3B::coeff(int narg, char **arg)
else if (checkKeyword(keyword,"neigh",1,narg-iarg))
pairPerAtom=utils::inumeric(FLERR,arg[iarg++],false,lmp);
else if (checkKeyword(keyword,"preset",1,narg-iarg)) {
presetFlag=utils::inumeric(FLERR,arg[iarg++],false,lmp);
int presetFlag=utils::inumeric(FLERR,arg[iarg++],false,lmp);
presetParam(presetFlag,repeatFlag,bondL);
} else {
char str[256];
snprintf(str,256,"Keyword %s is unknown",keyword);
error->all(FLERR,str);
}
} else error->all(FLERR,"Keyword {} is unknown",keyword);
}
checkInputs(bondL);
@ -528,10 +521,8 @@ static const char cite_E3B3[] =
"}\n\n";
void PairE3B::presetParam(const int flag,bool &repeatFlag,double &bondL) {
if (repeatFlag) {
error->all(FLERR,
"Cannot request two different sets of preset parameters");
}
if (repeatFlag)
error->all(FLERR,"Cannot request two different sets of preset parameters");
repeatFlag=true;
if (!std::isnan(ea) || !std::isnan(eb) || !std::isnan(ec) ||
@ -552,18 +543,14 @@ void PairE3B::presetParam(const int flag,bool &repeatFlag,double &bondL) {
} else if (strcmp(update->unit_style,"cgs") == 0) {
econv=1.660578e-14;
lconv=1e-8;
} else {
char str[256];
snprintf(str,256,
"Pre-defined E3B parameters have not been set for %s units.",
} else error->all(FLERR, "Pre-defined E3B parameters have not been set for {} units.",
update->unit_style);
error->all(FLERR,str);
}
//here parameters are defined in kJ/mol and A
//they will be converted to the lammps units after
if (flag==2008) {
error->all(FLERR,"\"preset 2008\" is not yet supported, because this would require distinct k3 coefficients, use \"preset 2011\" or \"preset 2015\"");
error->all(FLERR,"\"preset 2008\" is not yet supported, because this would require distinct k3 coefficients, "
"use \"preset 2011\" or \"preset 2015\"");
if (lmp->citeme) lmp->citeme->add(cite_E3B1);
ea = 4699.6;
eb =-2152.9;
@ -630,11 +617,7 @@ double PairE3B::init_one(int i, int j)
bool PairE3B::checkKeyword(const char *thiskey,const char *test,const int nVal, const int nRem) {
if (strcmp(thiskey,test) == 0) {
if (nRem<nVal) {
char str[256];
snprintf(str,256,"Too few arguments to \"%s\" keyword.",test);
error->all(FLERR,str);
}
if (nRem<nVal) error->all(FLERR,"Too few arguments to '{}' keyword.",test);
return true;
}
return false;