diff --git a/examples/USER/quip/in.gap b/examples/USER/quip/in.gap
index 8e3c3d701b0626f7e9609405454a3bfede7ef958..37667e39b94bc041381ab7510f1c0e28a955ecb2 100644
--- a/examples/USER/quip/in.gap
+++ b/examples/USER/quip/in.gap
@@ -18,6 +18,5 @@ thermo 10
timestep 0.001
dump 1 all custom 10 dump.gap id fx fy fz
-dump_modify 1 format "%d %20.15g %20.15g %20.15g"
run 40
diff --git a/examples/USER/quip/in.sw b/examples/USER/quip/in.sw
index a3c1df704c4507c3480db5da16be7c5229350766..c1367ac8055e2452632dabbc6a3c7b60b0e31483 100644
--- a/examples/USER/quip/in.sw
+++ b/examples/USER/quip/in.sw
@@ -18,6 +18,5 @@ thermo 10
timestep 0.001
dump 1 all custom 10 dump.sw id fx fy fz
-dump_modify 1 format "%d %20.15g %20.15g %20.15g"
run 1
diff --git a/lib/quip/Makefile.lammps b/lib/quip/Makefile.lammps
index 10c0fd6bded4847e53c71ff78062504d32cc581f..19ff20b073b30925d67e783f93ef8308a7a4ad54 100644
--- a/lib/quip/Makefile.lammps
+++ b/lib/quip/Makefile.lammps
@@ -13,8 +13,10 @@ $(error Environment variable QUIP_ARCH must be set.)
endif
include ${QUIP_ROOT}/build/${QUIP_ARCH}/Makefile.inc
+include ${QUIP_ROOT}/Makefile.rules
quip_SYSLIB = -lquip
+quip_SYSLIB += ${NETCDF_SYSLIBS}
quip_SYSLIB += ${MATH_LINKOPTS}
ifeq (${F95},gfortran)
@@ -25,4 +27,4 @@ else
$(error fortran compiler >>${F95}<< not recognised. Edit lib/quip/Makefile.lammps to specify the fortran library your linker should link to)
endif
-quip_SYSPATH = -L${QUIP_ROOT}/build/${QUIP_ARCH} -L${QUIP_ROOT}/src/FoX-4.0.3/objs.${QUIP_ARCH}/lib
+quip_SYSPATH = -L${QUIP_ROOT}/build/${QUIP_ARCH}
diff --git a/src/KOKKOS/pair_reax_c_kokkos.h b/src/KOKKOS/pair_reax_c_kokkos.h
index a6192ed120f69bde5a44a89c5970acd95129a4c1..8c07ee2a0355a7870c88e48aeb8522f6e4a3538d 100644
--- a/src/KOKKOS/pair_reax_c_kokkos.h
+++ b/src/KOKKOS/pair_reax_c_kokkos.h
@@ -23,7 +23,7 @@ PairStyle(reax/c/kk/host,PairReaxCKokkos<LMPHostType>)
#ifndef LMP_PAIR_REAXC_KOKKOS_H
#define LMP_PAIR_REAXC_KOKKOS_H
-#include "stdio.h"
+#include <stdio.h>
#include "pair_kokkos.h"
#include "pair_reax_c.h"
#include "neigh_list_kokkos.h"
diff --git a/src/USER-DPD/atom_vec_dpd.cpp b/src/USER-DPD/atom_vec_dpd.cpp
index 2bd460475dcf05b13fe7830b33d3d796ef964c31..399383ec18715a153abb3d90a1f753476cd3dc58 100644
--- a/src/USER-DPD/atom_vec_dpd.cpp
+++ b/src/USER-DPD/atom_vec_dpd.cpp
@@ -589,6 +589,8 @@ int AtomVecDPD::unpack_comm_hybrid(int n, int first, double *buf)
uCond[i] = buf[m++];
uMech[i] = buf[m++];
uChem[i] = buf[m++];
+ uCG[i] = buf[m++];
+ uCGnew[i] = buf[m++];
}
return m;
}
diff --git a/src/USER-DPD/compute_dpd_atom.cpp b/src/USER-DPD/compute_dpd_atom.cpp
index 10f5d8203f6222afeffff9c80421b34d66faff80..ffac09c48ef19a6864e9b148aa29cb365596954f 100644
--- a/src/USER-DPD/compute_dpd_atom.cpp
+++ b/src/USER-DPD/compute_dpd_atom.cpp
@@ -15,7 +15,7 @@
Contributing author: James Larentzos (U.S. Army Research Laboratory)
------------------------------------------------------------------------- */
-#include "math.h"
+#include <math.h>
#include <string.h>
#include <stdlib.h>
#include "compute_dpd_atom.h"
diff --git a/src/USER-DPD/pair_exp6_rx.cpp b/src/USER-DPD/pair_exp6_rx.cpp
index 697f94ec799f889b91bebd64ab6973a4acb2e042..060ef2d7c12ff66fe7ff43e438e7b8728162a136 100644
--- a/src/USER-DPD/pair_exp6_rx.cpp
+++ b/src/USER-DPD/pair_exp6_rx.cpp
@@ -26,7 +26,7 @@
#include "error.h"
#include "modify.h"
#include "fix.h"
-#include "float.h"
+#include <float.h>
using namespace LAMMPS_NS;
using namespace MathConst;
@@ -128,8 +128,8 @@ void PairExp6rx::compute(int eflag, int vflag)
double epsilon1_j,alpha1_j,rm1_j;
double epsilon2_i,alpha2_i,rm2_i;
double epsilon2_j,alpha2_j,rm2_j;
- double evdwlOldEXP6_12, evdwlOldEXP6_21;
- double evdwlEXP6_12, evdwlEXP6_21, fpairEXP6_12, fpairEXP6_21;
+ double evdwlOldEXP6_12, evdwlOldEXP6_21, fpairOldEXP6_12, fpairOldEXP6_21;
+ double evdwlEXP6_12, evdwlEXP6_21;
double fractionOld1_i, fractionOld1_j;
double fractionOld2_i, fractionOld2_j;
double fraction1_i, fraction1_j;
@@ -310,15 +310,20 @@ void PairExp6rx::compute(int eflag, int vflag)
uin1 = buck1*(6.0*rin1exp - alphaOld12_ij*rm6ij*rin6inv) - urc - durc*(rin1-rCut);
- win1 = buck1*buck2*(rin1*rin1exp*rminv - rm6ij*rin6inv) - rin1*durc;
+ win1 = -buck1*buck2*(rin1*rin1exp*rminv - rm6ij*rin6inv) - rin1*durc;
aRep = -1.0*win1*powint(rin1,nRep)/nRep;
uin1rep = aRep/powint(rin1,nRep);
- evdwlOldEXP6_12 = uin1 - uin1rep + aRep/powint(r,nRep);
+ forceExp6 = -double(nRep)*aRep/powint(r,nRep);
+ fpairOldEXP6_12 = factor_lj*forceExp6*r2inv;
+ evdwlOldEXP6_12 = uin1 - uin1rep + aRep/powint(r,nRep);
} else {
+ forceExp6 = buck1*buck2*(r*rexp*rminv - rm6ij*r6inv) + r*durc;
+ fpairOldEXP6_12 = factor_lj*forceExp6*r2inv;
+
evdwlOldEXP6_12 = buck1*(6.0*rexp - alphaOld12_ij*rm6ij*r6inv) - urc - durc*(r-rCut);
}
@@ -345,15 +350,20 @@ void PairExp6rx::compute(int eflag, int vflag)
uin1 = buck1*(6.0*rin1exp - alphaOld21_ij*rm6ij*rin6inv) - urc - durc*(rin1-rCut);
- win1 = buck1*buck2*(rin1*rin1exp*rminv - rm6ij*rin6inv) - rin1*durc;
+ win1 = -buck1*buck2*(rin1*rin1exp*rminv - rm6ij*rin6inv) - rin1*durc;
aRep = -1.0*win1*powint(rin1,nRep)/nRep;
uin1rep = aRep/powint(rin1,nRep);
- evdwlOldEXP6_21 = uin1 - uin1rep + aRep/powint(r,nRep);
+ forceExp6 = -double(nRep)*aRep/powint(r,nRep);
+ fpairOldEXP6_21 = factor_lj*forceExp6*r2inv;
+ evdwlOldEXP6_21 = uin1 - uin1rep + aRep/powint(r,nRep);
} else {
+ forceExp6 = buck1*buck2*(r*rexp*rminv - rm6ij*r6inv) + r*durc;
+ fpairOldEXP6_21 = factor_lj*forceExp6*r2inv;
+
evdwlOldEXP6_21 = buck1*(6.0*rexp - alphaOld21_ij*rm6ij*r6inv) - urc - durc*(r-rCut);
}
@@ -395,22 +405,14 @@ void PairExp6rx::compute(int eflag, int vflag)
uin1 = buck1*(6.0*rin1exp - alpha12_ij*rm6ij*rin6inv) - urc - durc*(rin1-rCut);
- win1 = buck1*buck2*(rin1*rin1exp*rminv - rm6ij*rin6inv) - rin1*durc;
+ win1 = -buck1*buck2*(rin1*rin1exp*rminv - rm6ij*rin6inv) - rin1*durc;
aRep = -1.0*win1*powint(rin1,nRep)/nRep;
uin1rep = aRep/powint(rin1,nRep);
evdwlEXP6_12 = uin1 - uin1rep + aRep/powint(r,nRep);
-
- forceExp6 = -double(nRep)*aRep/powint(r,nRep);
- fpairEXP6_12 = factor_lj*forceExp6*r2inv;
-
} else {
-
- // A4. Compute the exp-6 force and energy
- forceExp6 = buck1*buck2*(r*rexp*rminv - rm6ij*r6inv) + r*durc;
- fpairEXP6_12 = factor_lj*forceExp6*r2inv;
evdwlEXP6_12 = buck1*(6.0*rexp - alpha12_ij*rm6ij*r6inv) - urc - durc*(r-rCut);
}
@@ -435,30 +437,22 @@ void PairExp6rx::compute(int eflag, int vflag)
uin1 = buck1*(6.0*rin1exp - alpha21_ij*rm6ij*rin6inv) - urc - durc*(rin1-rCut);
- win1 = buck1*buck2*(rin1*rin1exp*rminv - rm6ij*rin6inv) - rin1*durc;
+ win1 = -buck1*buck2*(rin1*rin1exp*rminv - rm6ij*rin6inv) - rin1*durc;
aRep = -1.0*win1*powint(rin1,nRep)/nRep;
uin1rep = aRep/powint(rin1,nRep);
evdwlEXP6_21 = uin1 - uin1rep + aRep/powint(r,nRep);
-
- forceExp6 = -double(nRep)*aRep/powint(r,nRep);
- fpairEXP6_21 = factor_lj*forceExp6*r2inv;
-
} else {
-
- // A4. Compute the exp-6 force and energy
- forceExp6 = buck1*buck2*(r*rexp*rminv - rm6ij*r6inv) + r*durc;
- fpairEXP6_21 = factor_lj*forceExp6*r2inv;
evdwlEXP6_21 = buck1*(6.0*rexp - alpha21_ij*rm6ij*r6inv) - urc - durc*(r-rCut);
}
//
// Apply Mixing Rule to get the overall force for the CG pair
//
- if (isite1 == isite2) fpair = sqrt(fractionOld1_i*fractionOld2_j)*fpairEXP6_12;
- else fpair = sqrt(fractionOld1_i*fractionOld2_j)*fpairEXP6_12 + sqrt(fractionOld2_i*fractionOld1_j)*fpairEXP6_21;
+ if (isite1 == isite2) fpair = sqrt(fractionOld1_i*fractionOld2_j)*fpairOldEXP6_12;
+ else fpair = sqrt(fractionOld1_i*fractionOld2_j)*fpairOldEXP6_12 + sqrt(fractionOld2_i*fractionOld1_j)*fpairOldEXP6_21;
f[i][0] += delx*fpair;
f[i][1] += dely*fpair;
diff --git a/src/USER-DPD/pair_multi_lucy.cpp b/src/USER-DPD/pair_multi_lucy.cpp
index 501ef2d04c51779bc6dd202d1aef40d13fcd3fef..a063eff1958435b90cc45160a1b597f6840a37a2 100644
--- a/src/USER-DPD/pair_multi_lucy.cpp
+++ b/src/USER-DPD/pair_multi_lucy.cpp
@@ -21,7 +21,7 @@
The Journal of Chemical Physics, 2016, 144, 104501.
------------------------------------------------------------------------------------------- */
-#include "mpi.h"
+#include <mpi.h>
#include <math.h>
#include "math_const.h"
#include <stdlib.h>
diff --git a/src/USER-DPD/pair_multi_lucy_rx.cpp b/src/USER-DPD/pair_multi_lucy_rx.cpp
index 0a1bb4b10ee7828aa89f7e80222237f1c426dc16..de8673372594307817baca0e8ecd1c05ea585035 100644
--- a/src/USER-DPD/pair_multi_lucy_rx.cpp
+++ b/src/USER-DPD/pair_multi_lucy_rx.cpp
@@ -21,7 +21,7 @@
The Journal of Chemical Physics, 2016, 144, 104501.
------------------------------------------------------------------------------------------- */
-#include "mpi.h"
+#include <mpi.h>
#include <math.h>
#include "math_const.h"
#include <stdlib.h>
diff --git a/src/USER-DPD/pair_table_rx.cpp b/src/USER-DPD/pair_table_rx.cpp
index d278feaf892e4c6a555966e2440005172ae23440..44a9d76022ffb12e20abd7f80de63b3f51246595 100644
--- a/src/USER-DPD/pair_table_rx.cpp
+++ b/src/USER-DPD/pair_table_rx.cpp
@@ -15,7 +15,7 @@
Contributing author: Paul Crozier (SNL)
------------------------------------------------------------------------- */
-#include "mpi.h"
+#include <mpi.h>
#include <math.h>
#include <stdlib.h>
#include <string.h>
diff --git a/src/USER-INTEL/dihedral_charmm_intel.cpp b/src/USER-INTEL/dihedral_charmm_intel.cpp
index 7e93e319d9ecd2416ef71617c803471a969ff129..c07c22661198ec9dd48673e150e4fda2cda34a57 100644
--- a/src/USER-INTEL/dihedral_charmm_intel.cpp
+++ b/src/USER-INTEL/dihedral_charmm_intel.cpp
@@ -15,8 +15,8 @@
Contributing author: W. Michael Brown (Intel)
------------------------------------------------------------------------- */
-#include "mpi.h"
-#include "math.h"
+#include <mpi.h>
+#include <math.h>
#include "dihedral_charmm_intel.h"
#include "atom.h"
#include "comm.h"
diff --git a/src/USER-INTEL/dihedral_harmonic_intel.cpp b/src/USER-INTEL/dihedral_harmonic_intel.cpp
index aa6ba9d1dfb95442d30a32feb1540b9d9a9b24d0..03ab152f49403146c6be49d19a8b4bb794d16d95 100644
--- a/src/USER-INTEL/dihedral_harmonic_intel.cpp
+++ b/src/USER-INTEL/dihedral_harmonic_intel.cpp
@@ -15,8 +15,8 @@
Contributing author: W. Michael Brown (Intel)
------------------------------------------------------------------------- */
-#include "mpi.h"
-#include "math.h"
+#include <mpi.h>
+#include <math.h>
#include "dihedral_harmonic_intel.h"
#include "atom.h"
#include "comm.h"
diff --git a/src/USER-INTEL/dihedral_opls_intel.cpp b/src/USER-INTEL/dihedral_opls_intel.cpp
index 1edb52f0563bf452245561afd43f3fe6fdfb1693..bfd5a539569df52a623adb8f98493b0db552798e 100644
--- a/src/USER-INTEL/dihedral_opls_intel.cpp
+++ b/src/USER-INTEL/dihedral_opls_intel.cpp
@@ -15,8 +15,8 @@
Contributing author: W. Michael Brown (Intel)
------------------------------------------------------------------------- */
-#include "mpi.h"
-#include "math.h"
+#include <mpi.h>
+#include <math.h>
#include "dihedral_opls_intel.h"
#include "atom.h"
#include "comm.h"
diff --git a/src/USER-INTEL/fix_npt_intel.cpp b/src/USER-INTEL/fix_npt_intel.cpp
index 2bfbd5e73582cde209b0ee3d92a4a6fe3936096a..56df3bba4bb3e999e12d49696c4f8e5dd162c2ce 100644
--- a/src/USER-INTEL/fix_npt_intel.cpp
+++ b/src/USER-INTEL/fix_npt_intel.cpp
@@ -11,7 +11,7 @@
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
-#include "string.h"
+#include <string.h>
#include "fix_npt_intel.h"
#include "modify.h"
#include "error.h"
diff --git a/src/USER-INTEL/fix_nve_asphere_intel.cpp b/src/USER-INTEL/fix_nve_asphere_intel.cpp
index f43519663a211b272b20c84705ad88df138f790b..65631654542ed278aaea99ac74e394b437257fdb 100644
--- a/src/USER-INTEL/fix_nve_asphere_intel.cpp
+++ b/src/USER-INTEL/fix_nve_asphere_intel.cpp
@@ -15,9 +15,9 @@
Contributing author: W. Michael Brown (Intel)
------------------------------------------------------------------------- */
-#include "math.h"
-#include "stdio.h"
-#include "string.h"
+#include <math.h>
+#include <stdio.h>
+#include <string.h>
#include "fix_nve_asphere_intel.h"
#include "math_extra_intel.h"
#include "atom.h"
diff --git a/src/USER-INTEL/pair_buck_coul_cut_intel.cpp b/src/USER-INTEL/pair_buck_coul_cut_intel.cpp
index b9d60d8eadd07bc3b5b0992ede8ab7b796096d30..4f34a484cb760de22c68135b50ccfb80d2c5e0db 100644
--- a/src/USER-INTEL/pair_buck_coul_cut_intel.cpp
+++ b/src/USER-INTEL/pair_buck_coul_cut_intel.cpp
@@ -15,10 +15,10 @@
Contributing author: Rodrigo Canales (RWTH Aachen University)
------------------------------------------------------------------------- */
-#include "math.h"
-#include "stdio.h"
-#include "stdlib.h"
-#include "string.h"
+#include <math.h>
+#include <stdio.h>
+#include <stdlib.h>
+#include <string.h>
#include "pair_buck_coul_cut_intel.h"
#include "atom.h"
#include "comm.h"
diff --git a/src/USER-INTEL/pair_buck_coul_long_intel.cpp b/src/USER-INTEL/pair_buck_coul_long_intel.cpp
index 5450d6ff3b5879ada50fc9fa1bbbcee30d3f0bc8..9319f531e159b9e7849528d905ab30475f894264 100644
--- a/src/USER-INTEL/pair_buck_coul_long_intel.cpp
+++ b/src/USER-INTEL/pair_buck_coul_long_intel.cpp
@@ -15,10 +15,10 @@
Contributing author: Rodrigo Canales (RWTH Aachen University)
------------------------------------------------------------------------- */
-#include "math.h"
-#include "stdio.h"
-#include "stdlib.h"
-#include "string.h"
+#include <math.h>
+#include <stdio.h>
+#include <stdlib.h>
+#include <string.h>
#include "pair_buck_coul_long_intel.h"
#include "atom.h"
#include "comm.h"
diff --git a/src/USER-INTEL/pair_buck_intel.cpp b/src/USER-INTEL/pair_buck_intel.cpp
index 5411661c54df5c4d96c3cb6f66fd5ac5ad2a0b55..4815d1e0257fe10d55427724f23ec8b86cf8ef47 100644
--- a/src/USER-INTEL/pair_buck_intel.cpp
+++ b/src/USER-INTEL/pair_buck_intel.cpp
@@ -15,7 +15,7 @@
Contributing author: Rodrigo Canales (RWTH Aachen University)
------------------------------------------------------------------------- */
-#include "math.h"
+#include <math.h>
#include "pair_buck_intel.h"
#include "atom.h"
#include "comm.h"
diff --git a/src/USER-INTEL/pair_tersoff_intel.cpp b/src/USER-INTEL/pair_tersoff_intel.cpp
index 0c07be463f22c6769ad2d103c6eaf2995e82aeaa..88354ec4d089cb8966aab47c7913660736fe29e2 100644
--- a/src/USER-INTEL/pair_tersoff_intel.cpp
+++ b/src/USER-INTEL/pair_tersoff_intel.cpp
@@ -15,10 +15,10 @@
Contributing author: Markus Höhnerbach (RWTH)
------------------------------------------------------------------------- */
-#include "math.h"
-#include "stdio.h"
-#include "stdlib.h"
-#include "string.h"
+#include <math.h>
+#include <stdio.h>
+#include <stdlib.h>
+#include <string.h>
#include "pair_tersoff_intel.h"
#include "atom.h"
#include "neighbor.h"
diff --git a/src/USER-MANIFOLD/fix_manifoldforce.cpp b/src/USER-MANIFOLD/fix_manifoldforce.cpp
index da794e4a48b044932afa1d1d3fcdaf7b41530704..c3bbc935af33ba195390e29766e6b88bc583343b 100644
--- a/src/USER-MANIFOLD/fix_manifoldforce.cpp
+++ b/src/USER-MANIFOLD/fix_manifoldforce.cpp
@@ -11,9 +11,9 @@
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
-#include "math.h"
-#include "string.h"
-#include "stdlib.h"
+#include <math.h>
+#include <string.h>
+#include <stdlib.h>
#include "atom.h"
#include "update.h"
#include "respa.h"
diff --git a/src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp b/src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp
index 246f7cc66fded8f4519cdcdf06113ef4a95823a9..e27762a7d590cb45b6302501abc0835272308879 100644
--- a/src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp
+++ b/src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp
@@ -32,16 +32,16 @@
------------------------------------------------------------------------- */
-#include "stdio.h"
-#include "stdlib.h"
-#include "string.h"
+#include <stdio.h>
+#include <stdlib.h>
+#include <string.h>
#include "atom.h"
#include "force.h"
#include "update.h"
#include "respa.h"
#include "error.h"
#include "group.h"
-#include "math.h"
+#include <math.h>
#include "input.h"
#include "variable.h"
#include "citeme.h"
diff --git a/src/USER-MANIFOLD/fix_nvt_manifold_rattle.cpp b/src/USER-MANIFOLD/fix_nvt_manifold_rattle.cpp
index b0109d16f79047705512074c38409e6e5b5ce861..38e8c6a26506b33c075a757e64ea29574fb09c64 100644
--- a/src/USER-MANIFOLD/fix_nvt_manifold_rattle.cpp
+++ b/src/USER-MANIFOLD/fix_nvt_manifold_rattle.cpp
@@ -32,16 +32,16 @@
------------------------------------------------------------------------- */
-#include "stdio.h"
-#include "stdlib.h"
-#include "string.h"
+#include <stdio.h>
+#include <stdlib.h>
+#include <string.h>
#include "atom.h"
#include "force.h"
#include "update.h"
#include "respa.h"
#include "error.h"
#include "group.h"
-#include "math.h"
+#include <math.h>
#include "input.h"
#include "variable.h"
#include "citeme.h"
diff --git a/src/compute_dipole_chunk.cpp b/src/compute_dipole_chunk.cpp
index 4bdf23e2734d2770bcdacf5df05cb471c45cabb1..74d66e7c1b5d03e673234cad9813f5aded6b9397 100644
--- a/src/compute_dipole_chunk.cpp
+++ b/src/compute_dipole_chunk.cpp
@@ -11,7 +11,7 @@
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
-#include "string.h"
+#include <string.h>
#include "compute_dipole_chunk.h"
#include "atom.h"
#include "update.h"
diff --git a/tools/msi2lmp/README b/tools/msi2lmp/README
index d6d48b3874d673334c0d30a83dd6e3aacfb0b7ab..a20f6e893f60c42064e0d184fbeb41c483a381c1 100644
--- a/tools/msi2lmp/README
+++ b/tools/msi2lmp/README
@@ -1,13 +1,18 @@
Axel Kohlmeyer is the current maintainer of the msi2lmp tool.
Please send any inquiries about msi2lmp to the lammps-users mailing list.
+06 Oct 2016 Axel Kohlmeyer <akohlmey@gmail.com>
+
+Improved whitespace handling in parsing topology and force field
+files to avoid bogus warnings about type name truncation.
+
24 Oct 2015 Axel Kohlmeyer <akohlmey@gmail.com>
Added check to make certain that force field files
are consistent with the notation of non-bonded parameters
that the msi2lmp code expects. For Class 1 and OPLS-AA
the A-B notation with geometric mixing is expected and for
-Class 2 the r-eps notation with sixthpower mixing.(
+Class 2 the r-eps notation with sixthpower mixing.
11 Sep 2014 Axel Kohlmeyer <akohlmey@gmail.com>
diff --git a/tools/msi2lmp/src/ReadMdfFile.c b/tools/msi2lmp/src/ReadMdfFile.c
index 9bc820f37eac552add7ab5635fec25908caf7000..0a0c240cf4af62eb68c1956ca5164b53cee4432f 100644
--- a/tools/msi2lmp/src/ReadMdfFile.c
+++ b/tools/msi2lmp/src/ReadMdfFile.c
@@ -74,9 +74,9 @@ void ReadMdfFile(void)
at_end = 1;
} else if (strncmp(line,"@column",7) == 0) {
- temp_string = strtok(line," ");
- col_no = strtok(NULL," ");
- col_name = strtok(NULL," ");
+ temp_string = strtok(line,WHITESPACE);
+ col_no = strtok(NULL,WHITESPACE);
+ col_name = strtok(NULL,WHITESPACE);
if (strncmp(col_name,"charge",6) == 0) {
if (strlen(col_name) < 8) {
q_col_no = atoi(col_no);
@@ -285,7 +285,7 @@ int get_molecule(char *line, int connect_col_no, int q_col_no,
/* Get atom name */
cur_field = strtok(line,":");
sscanf(cur_field, "%s", atoms[*counter].residue_string);
- cur_field = strtok(NULL," ");
+ cur_field = strtok(NULL,WHITESPACE);
/* Compare atom name with that in .car file */
if (strcmp(atoms[*counter].name, cur_field)) {
printf("Names %s from .car file and %s from .mdf file do not match\n",
@@ -297,18 +297,18 @@ int get_molecule(char *line, int connect_col_no, int q_col_no,
/* Skip unwanted fields until charge column, then update charge */
- for (i=1; i < q_col_no; i++) strtok(NULL," ");
- cur_field = strtok(NULL, " ");
+ for (i=1; i < q_col_no; i++) strtok(NULL,WHITESPACE);
+ cur_field = strtok(NULL, WHITESPACE);
atoms[*counter].q = atof(cur_field);
/* Continue skipping unwanted fields until connectivity records begin */
- for ( i = (q_col_no + 1); i < connect_col_no; i++) strtok(NULL," ");
+ for ( i = (q_col_no + 1); i < connect_col_no; i++) strtok(NULL,WHITESPACE);
/* Process connections */
connect_no = 0; /* reset connections counter */
- while ((cur_field = strtok(NULL," ")) && (connect_no < MAX_CONNECTIONS)) {
+ while ((cur_field = strtok(NULL,WHITESPACE)) && (connect_no < MAX_CONNECTIONS)) {
sscanf(cur_field, "%s", atoms[*counter].connections[connect_no++]);
}
atoms[*counter].no_connect = connect_no;
diff --git a/tools/msi2lmp/src/SearchAndFill.c b/tools/msi2lmp/src/SearchAndFill.c
index a779dbcf3137c4245c8cf127ab06cfbcc8363c75..1a85ee111feee59482bf2a6282b86d9c65a35f2a 100644
--- a/tools/msi2lmp/src/SearchAndFill.c
+++ b/tools/msi2lmp/src/SearchAndFill.c
@@ -45,9 +45,9 @@ const char *SearchAndCheck(const char *keyword)
exit(1);
}
if (line[0] == '@') {
- if (string_match(strtok(line+1," '\t\n'("),keyword)) {
+ if (string_match(strtok(line+1," '\t\n\r\f("),keyword)) {
got_it = 1;
- status = strtok(NULL," '\t\n(");
+ status = strtok(NULL," '\t\n\r\f(");
if (status != NULL)
return strdup(status);
}
@@ -79,7 +79,7 @@ void SearchAndFill(struct FrcFieldItem *item)
exit(1);
}
if (line[0] == '#') {
- if (string_match(strtok(line," '\t'("),item->keyword)) got_it = 1;
+ if (string_match(strtok(line," '\t\r\n("),item->keyword)) got_it = 1;
}
/* if (strncmp(line, item->keyword,strlen(item->keyword))==0) got_it = 1; */
}
@@ -132,13 +132,13 @@ void SearchAndFill(struct FrcFieldItem *item)
/* version number and reference number */
- version = atof(strtok(line, " "));
- reference = atoi(strtok(NULL, " "));
+ version = atof(strtok(line, WHITESPACE));
+ reference = atoi(strtok(NULL, WHITESPACE));
/* equivalences */
for(i = 0; i < item->number_of_members; i++ ) {
- charptr = strtok(NULL, " ");
+ charptr = strtok(NULL, WHITESPACE);
if (strlen(charptr) > 4) {
fprintf(stderr,"Warning: type name overflow for '%s'. "
"Truncating to 4 characters.\n",charptr);
@@ -150,7 +150,7 @@ void SearchAndFill(struct FrcFieldItem *item)
endbontor have to be treated carefully */
for( i = 0; i < item->number_of_parameters; i++ ) {
- charptr = strtok(NULL, " ");
+ charptr = strtok(NULL, WHITESPACE);
if(charptr == NULL) {
for ( j = i; j < item->number_of_parameters; j++ )
parameters[j] = parameters[j-i];
diff --git a/tools/msi2lmp/src/msi2lmp.c b/tools/msi2lmp/src/msi2lmp.c
index 4dc7464e1b36a73dca85add6c801d571b7624c70..c94d4b4d733d54f3f2fce6c8576c2cab8655bdf5 100644
--- a/tools/msi2lmp/src/msi2lmp.c
+++ b/tools/msi2lmp/src/msi2lmp.c
@@ -2,6 +2,9 @@
*
* msi2lmp.exe
*
+* v3.9.8 AK- Improved whitespace handling in parsing topology and force
+* field files to avoid bogus warnings about type name truncation
+*
* v3.9.7 AK- Add check to enforce that Class1/OPLS-AA use A-B parameter
* conventions in force field file and Class2 us r-eps conventions
*
diff --git a/tools/msi2lmp/src/msi2lmp.h b/tools/msi2lmp/src/msi2lmp.h
index 9ef221a348b7914620391325750e43720fb30bf5..e07a4486dbd10e42178a305c51670b25b8d77358 100644
--- a/tools/msi2lmp/src/msi2lmp.h
+++ b/tools/msi2lmp/src/msi2lmp.h
@@ -36,7 +36,7 @@
# include <stdio.h>
-#define MSI2LMP_VERSION "v3.9.7 / 24 Oct 2015"
+#define MSI2LMP_VERSION "v3.9.8 / 06 Oct 2016"
#define PI_180 0.01745329251994329576
@@ -45,6 +45,8 @@
#define MAX_STRING 64
#define MAX_NAME 16
+#define WHITESPACE " \t\r\n\f"
+
#define MAX_ATOM_TYPES 100
#define MAX_BOND_TYPES 200
#define MAX_ANGLE_TYPES 300
diff --git a/tools/msi2lmp/test/reference/PyAC_bulk-clayff.data b/tools/msi2lmp/test/reference/PyAC_bulk-clayff.data
index f53733b241f038336176203703af7aab8aab87ce..6b6602d69dbaf5db924bb16204e739169e5a19a1 100644
--- a/tools/msi2lmp/test/reference/PyAC_bulk-clayff.data
+++ b/tools/msi2lmp/test/reference/PyAC_bulk-clayff.data
@@ -1,4 +1,4 @@
-LAMMPS data file. msi2lmp v3.9.7 / 24 Oct 2015 / CGCMM for PyAC_bulk-clayff
+LAMMPS data file. msi2lmp v3.9.8 / 06 Oct 2016 / CGCMM for PyAC_bulk-clayff
1280 atoms
128 bonds
diff --git a/tools/msi2lmp/test/reference/PyAC_bulk-clayff.data2 b/tools/msi2lmp/test/reference/PyAC_bulk-clayff.data2
index c1ad8d0a1c6728469ccc24bd3f9ec8a0e3ac1238..4ee3c34e08569fd7fced47a9c12736b8948d0d2a 100644
--- a/tools/msi2lmp/test/reference/PyAC_bulk-clayff.data2
+++ b/tools/msi2lmp/test/reference/PyAC_bulk-clayff.data2
@@ -1,4 +1,4 @@
-LAMMPS data file via write_data, version 24 Oct 2015-ICMS, timestep = 97
+LAMMPS data file via write_data, version 5 Oct 2016, timestep = 97
1280 atoms
5 atom types
@@ -32,1286 +32,1286 @@ Bond Coeffs # harmonic
Atoms # full
-1 1 1 1.5750000000000000e+00 2.6000714789593751e+00 1.4894792160606976e+00 -3.2724341643746158e-03 0 0 0
-2 1 2 2.1000000000000001e+00 3.3888512764168830e+00 8.8633039168875207e+00 2.7538958890238696e+00 0 0 0
-3 1 2 2.1000000000000001e+00 3.4122036402903841e+00 2.8524887294223298e+00 2.7617665793809874e+00 0 0 0
-4 1 3 -1.0500000000000000e+00 3.1915227275702804e+00 -3.1324495771823280e-02 1.1357360737372577e+00 0 0 0
-5 1 3 -1.0500000000000000e+00 3.5470332310491468e+00 2.7594471461919454e+00 1.1370452762630130e+00 0 0 0
-6 1 4 -9.4999999999999996e-01 9.0639639057410193e-01 1.5632155125620351e+00 1.0068888079392266e+00 0 0 0
-7 1 3 -1.0500000000000000e+00 -4.4300615993295267e-01 3.5553766737673556e+00 3.2357435343452252e+00 0 0 0
-8 1 3 -1.0500000000000000e+00 3.2999227287331738e+00 1.3781331597446389e+00 3.2376888080414368e+00 0 0 0
-9 1 3 -1.0500000000000000e+00 2.1466799995253449e+00 3.7042086116993893e+00 3.0458513707542529e+00 0 0 0
-10 1 5 4.2499999999999999e-01 3.9947470817457997e-01 6.8417215087817951e-01 1.1506443642559319e+00 0 0 0
-11 1 1 1.5750000000000000e+00 5.2082449841408476e+00 5.9724138174009802e+00 -3.2727950796616057e-03 0 0 0
-12 1 2 2.1000000000000001e+00 7.8065894330936025e-01 4.3803928207698632e+00 2.7538963739148841e+00 0 0 0
-13 1 2 2.1000000000000001e+00 8.6037969207801268e-01 7.3353752959374141e+00 2.7617620870872734e+00 0 0 0
-14 1 3 -1.0500000000000000e+00 6.3966639689459548e-01 4.4515687682101515e+00 1.1357627423737586e+00 0 0 0
-15 1 3 -1.0500000000000000e+00 9.9522811059404503e-01 7.2423309133503437e+00 1.1370279152922151e+00 0 0 0
-16 1 4 -9.4999999999999996e-01 3.5145746331402776e+00 6.0461056209184996e+00 1.0068980245516883e+00 0 0 0
-17 1 3 -1.0500000000000000e+00 2.1651871307123436e+00 8.0382769067536834e+00 3.2357639695907174e+00 0 0 0
-18 1 3 -1.0500000000000000e+00 7.4808571963755277e-01 5.8610699261249799e+00 3.2376852068400783e+00 0 0 0
-19 1 3 -1.0500000000000000e+00 -4.0513200105762692e-01 8.1871458861348252e+00 3.0458340831318527e+00 0 0 0
-20 1 5 4.2499999999999999e-01 3.0076408529876133e+00 5.1671352838070419e+00 1.1506727018101763e+00 0 0 0
-21 1 1 1.5750000000000000e+00 2.6160337242627385e+00 7.4762121163480835e+00 -3.7679339507690202e-03 0 0 0
-22 1 2 2.1000000000000001e+00 1.8272442423721067e+00 1.0235452397406419e-01 -2.7608951598863420e+00 0 0 0
-23 1 2 2.1000000000000001e+00 1.8039149824855656e+00 6.1131988863851205e+00 -2.7688143987069944e+00 0 0 0
-24 1 3 -1.0500000000000000e+00 2.0247359072770106e+00 8.9971166431897238e+00 -1.1428135308481817e+00 0 0 0
-25 1 3 -1.0500000000000000e+00 1.6690396934061837e+00 6.2060610243661216e+00 -1.1440123480308522e+00 0 0 0
-26 1 4 -9.4999999999999996e-01 4.3098171216561010e+00 7.4025604980703399e+00 -1.0139209840264627e+00 0 0 0
-27 1 3 -1.0500000000000000e+00 5.6591538061328155e+00 5.4102822214207755e+00 -3.2426109985712959e+00 0 0 0
-28 1 3 -1.0500000000000000e+00 1.9163543145814046e+00 7.5875429044875240e+00 -3.2448378878070452e+00 0 0 0
-29 1 3 -1.0500000000000000e+00 3.0694016918821738e+00 5.2613972898578716e+00 -3.0528608543594498e+00 0 0 0
-30 1 5 4.2499999999999999e-01 4.8166238332644706e+00 8.2814552559221255e+00 -1.1575484564914529e+00 0 0 0
-31 1 1 1.5750000000000000e+00 7.8721152905387726e-03 2.9932710911072924e+00 -3.7631068242820476e-03 0 0 0
-32 1 2 2.1000000000000001e+00 4.4354124124076613e+00 4.5852699365916116e+00 -2.7608937131000477e+00 0 0 0
-33 1 2 2.1000000000000001e+00 4.3557271097076509e+00 1.6303240475520013e+00 -2.7688126814472618e+00 0 0 0
-34 1 3 -1.0500000000000000e+00 4.5765848686916186e+00 4.5142288488406983e+00 -1.1428174767092045e+00 0 0 0
-35 1 3 -1.0500000000000000e+00 4.2208490378864258e+00 1.7231665684011759e+00 -1.1440027470792096e+00 0 0 0
-36 1 4 -9.4999999999999996e-01 1.7016187601541688e+00 2.9196493272429898e+00 -1.0139413773039561e+00 0 0 0
-37 1 3 -1.0500000000000000e+00 3.0509330899831255e+00 9.2736403559655045e-01 -3.2426261785942208e+00 0 0 0
-38 1 3 -1.0500000000000000e+00 4.4681918905758522e+00 3.1045919000279127e+00 -3.2448481471079784e+00 0 0 0
-39 1 3 -1.0500000000000000e+00 5.6212256650052446e+00 7.7845330241011723e-01 -3.0528452687877392e+00 0 0 0
-40 1 5 4.2499999999999999e-01 2.2084407067451135e+00 3.7984879157614522e+00 -1.1576655468405033e+00 0 0 0
-41 1 1 1.5750000000000000e+00 7.7600845308154121e+00 1.4894705806920072e+00 -3.2671351978219576e-03 0 0 0
-42 1 2 2.1000000000000001e+00 -1.2091142634891035e+01 8.8633145054206288e+00 2.7538808736094804e+00 1 0 0
-43 1 2 2.1000000000000001e+00 -1.2067805176309086e+01 2.8524796084808841e+00 2.7617740243776367e+00 1 0 0
-44 1 3 -1.0500000000000000e+00 8.3515069292543487e+00 -3.1325720205767738e-02 1.1357488996139420e+00 0 0 0
-45 1 3 -1.0500000000000000e+00 -1.1932961924224253e+01 2.7594497009075667e+00 1.1370388175604429e+00 1 0 0
-46 1 4 -9.4999999999999996e-01 6.0663707264653013e+00 1.5631845173515728e+00 1.0068709132216025e+00 0 0 0
-47 1 3 -1.0500000000000000e+00 4.7169659967870281e+00 3.5553592839706596e+00 3.2357488556419618e+00 0 0 0
-48 1 3 -1.0500000000000000e+00 -1.2180080803394853e+01 1.3781323790369449e+00 3.2377056231325412e+00 1 0 0
-49 1 3 -1.0500000000000000e+00 7.3066640290441995e+00 3.7042200322170231e+00 3.0458484110925532e+00 0 0 0
-50 1 5 4.2499999999999999e-01 5.5594541328557323e+00 6.8415109182854295e-01 1.1505002465261160e+00 0 0 0
-51 1 1 1.5750000000000000e+00 -1.0271746834233385e+01 5.9724140268693553e+00 -3.2716143612443460e-03 1 0 0
-52 1 2 2.1000000000000001e+00 5.9406816112148135e+00 4.3803846602753786e+00 2.7538960010783704e+00 0 0 0
-53 1 2 2.1000000000000001e+00 6.0203901170690983e+00 7.3353651695314888e+00 2.7617667261366279e+00 0 0 0
-54 1 3 -1.0500000000000000e+00 5.7996709988339532e+00 4.4515666071358559e+00 1.1357461524365906e+00 0 0 0
-55 1 3 -1.0500000000000000e+00 6.1552236861599425e+00 7.2423398264353658e+00 1.1370349087014215e+00 0 0 0
-56 1 4 -9.4999999999999996e-01 -1.1965418454563789e+01 6.0461212882123156e+00 1.0069140277775315e+00 1 0 0
-57 1 3 -1.0500000000000000e+00 7.3251652456970113e+00 8.0382592725304569e+00 3.2357579104016239e+00 0 0 0
-58 1 3 -1.0500000000000000e+00 5.9080869344973941e+00 5.8610858948570197e+00 3.2376917279590067e+00 0 0 0
-59 1 3 -1.0500000000000000e+00 4.7548544779284576e+00 8.1871510262123515e+00 3.0458361561728324e+00 0 0 0
-60 1 5 4.2499999999999999e-01 8.1676630487137487e+00 5.1671484741634544e+00 1.1507863408329566e+00 0 0 0
-61 1 1 1.5750000000000000e+00 7.7760430938164511e+00 7.4762112686089210e+00 -3.7661045029810936e-03 0 0 0
-62 1 2 2.1000000000000001e+00 6.9872221277103073e+00 1.0236400622085640e-01 -2.7608956869542940e+00 0 0 0
-63 1 2 2.1000000000000001e+00 6.9639024613826237e+00 6.1132078591126024e+00 -2.7688180306859120e+00 0 0 0
-64 1 3 -1.0500000000000000e+00 7.1847299693423636e+00 8.9971189235017555e+00 -1.1427954761034602e+00 0 0 0
-65 1 3 -1.0500000000000000e+00 6.8290445485187838e+00 6.2060511003421475e+00 -1.1440201411436348e+00 0 0 0
-66 1 4 -9.4999999999999996e-01 -1.1170179401349104e+01 7.4025715318519616e+00 -1.0139079045151256e+00 1 0 0
-67 1 3 -1.0500000000000000e+00 -9.8208722096162422e+00 5.4102617645258597e+00 -3.2426169389587720e+00 1 0 0
-68 1 3 -1.0500000000000000e+00 7.0763533880459448e+00 7.5875269446494933e+00 -3.2448428093510815e+00 0 0 0
-69 1 3 -1.0500000000000000e+00 8.2294134599018207e+00 5.2613928775960481e+00 -3.0528635113467359e+00 0 0 0
-70 1 5 4.2499999999999999e-01 -1.0663356752324118e+01 8.2814647238737038e+00 -1.1574570360611904e+00 1 0 0
-71 1 1 1.5750000000000000e+00 5.1678595511383953e+00 2.9932794956743400e+00 -3.7682495154793827e-03 0 0 0
-72 1 2 2.1000000000000001e+00 -1.1044578735544359e+01 4.5852804510839995e+00 -2.7609085188696003e+00 1 0 0
-73 1 2 2.1000000000000001e+00 -1.1124280120471164e+01 1.6303130160621073e+00 -2.7688050243051654e+00 1 0 0
-74 1 3 -1.0500000000000000e+00 -1.0903430837138755e+01 4.5142265182170114e+00 -1.1428067019922281e+00 1 0 0
-75 1 3 -1.0500000000000000e+00 -1.1259146460802429e+01 1.7231701588295429e+00 -1.1440089039848367e+00 1 0 0
-76 1 4 -9.4999999999999996e-01 6.8616453016252521e+00 2.9196822038068042e+00 -1.0139216128372404e+00 0 0 0
-77 1 3 -1.0500000000000000e+00 8.2109571487609827e+00 9.2737859539361978e-01 -3.2426323082758728e+00 0 0 0
-78 1 3 -1.0500000000000000e+00 -1.1011811761974229e+01 3.1045930104483759e+00 -3.2448303264821794e+00 1 0 0
-79 1 3 -1.0500000000000000e+00 -9.8587920774733693e+00 7.7846554865378792e-01 -3.0528473884375895e+00 1 0 0
-80 1 5 4.2499999999999999e-01 7.3684626875205588e+00 3.7985101846869256e+00 -1.1575103660650452e+00 0 0 0
-81 1 1 1.5750000000000000e+00 -7.7199281726379851e+00 1.4894790776152078e+00 -3.2724555993777216e-03 1 0 0
-82 1 2 2.1000000000000001e+00 -6.9311483564799579e+00 8.8633038807281785e+00 2.7538960009466376e+00 1 0 0
-83 1 2 2.1000000000000001e+00 -6.9077956621698489e+00 2.8524895765317808e+00 2.7617665991751519e+00 1 0 0
-84 1 3 -1.0500000000000000e+00 -7.1284775002355394e+00 -3.1324481964453810e-02 1.1357365527598446e+00 1 0 0
-85 1 3 -1.0500000000000000e+00 -6.7729673531069245e+00 2.7594471850213687e+00 1.1370450097681122e+00 1 0 0
-86 1 4 -9.4999999999999996e-01 -9.4136030086299414e+00 1.5632161786690695e+00 1.0068890206431487e+00 1 0 0
-87 1 3 -1.0500000000000000e+00 -1.0763007134831607e+01 3.5553762279049508e+00 3.2357432836676043e+00 1 0 0
-88 1 3 -1.0500000000000000e+00 -7.0200779492618830e+00 1.3781321729757572e+00 3.2376887121993452e+00 1 0 0
-89 1 3 -1.0500000000000000e+00 -8.1733196741368719e+00 3.7042082476166307e+00 3.0458512074393269e+00 1 0 0
-90 1 5 4.2499999999999999e-01 -9.9205252798252292e+00 6.8417198273265356e-01 1.1506460579325335e+00 1 0 0
-91 1 1 1.5750000000000000e+00 -5.1117549333116692e+00 5.9724138904908486e+00 -3.2727103645768807e-03 1 0 0
-92 1 2 2.1000000000000001e+00 -9.5393407151183922e+00 4.3803927214282616e+00 2.7538964523725067e+00 1 0 0
-93 1 2 2.1000000000000001e+00 -9.4596208013141094e+00 7.3353758537792650e+00 2.7617621570838597e+00 1 0 0
-94 1 3 -1.0500000000000000e+00 -9.6803336059686469e+00 4.4515688238064364e+00 1.1357629650983831e+00 1 0 0
-95 1 3 -1.0500000000000000e+00 -9.3247719839755963e+00 7.2423306831909962e+00 1.1370278292451879e+00 1 0 0
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