c83fedf100
replace variable length array in Molecule class with new/delete
2018-05-04 21:41:23 -04:00
e4071d7f46
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
afd39eb9b8
correctly represent, that the molecule summary refers to the largest type number and not the number of types
2018-02-11 16:17:24 +01:00
f7a0a6eb70
Merge pull request #622 from akohlmey/collected-small-fixes
...
Collected small fixes
2017-08-23 14:12:45 -06:00
d1a0c040c9
add initializers for nmatch/nwant variables in molecule file parser
2017-08-20 23:28:13 -04:00
d671a04274
whitespace cleanup
2017-08-18 14:24:09 -04:00
bf7cff73d4
allocate the temporary special array on the heap and not the stack (it may get too big quickly) and clear the array before use.
2017-08-18 14:23:48 -04:00
9e85b3178a
molecule maxspecial value corrected when specials autogenerated
2017-08-17 21:39:25 -06:00
2a7d2dee36
add more strict checking of data when parsing molecule files to detect format errors
2017-08-10 14:49:51 -04:00
d0470799ac
consistently check for all per-atom-type masses being set only when per-atom masses are not set
...
rather than placing an if statement around every incidence of calling atom->check_mass() to ensure it is only called when per atom masses are not set, we place that check _inside_ Atom::check_mass(). This avoids unexpected error messages.
2017-06-28 06:26:21 -04:00
3a054d1a82
Fix more typos in src files
2017-03-07 00:55:01 -05:00
45f2e86dd6
NULLed ptrs in files
2016-11-07 16:07:37 +01:00
f9a9e27f5a
add error location propagation to atom->set_mass() and atom->check_mass()
2016-10-26 16:01:40 -04:00
db36c8bcc3
stop with error, if molecule command requires special bond auto-generation before box is defined
2016-10-21 14:51:09 -04:00
5881c6da6f
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15304 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-07-13 22:55:25 +00:00
6367c3700b
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15302 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-07-13 22:36:46 +00:00
cdc9712261
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15270 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-07-07 14:39:49 +00:00
0f3e4182e8
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15109 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-06-06 23:21:39 +00:00
10ad7e3475
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14909 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-04-30 18:03:40 +00:00
468ef144d4
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14602 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-02-15 16:10:43 +00:00
70aa37e4c8
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14589 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-02-15 15:26:57 +00:00
7ae65d4dcf
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14417 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-01-11 22:00:02 +00:00
4c19f60606
Fixed uninitialized variable for multiple molecule in set
...
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14249 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-11-11 23:37:31 +00:00
354e20f431
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14220 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-10-30 20:04:06 +00:00
b229c719d0
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14163 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-10-22 21:48:05 +00:00
047be536bc
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13983 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-09-02 20:39:55 +00:00
3841dd58ca
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13931 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-08-21 22:55:12 +00:00
f851538729
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13748 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-07-28 14:37:39 +00:00
54ad69177c
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13696 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-07-23 15:47:57 +00:00
5a21de608e
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13609 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-07-16 21:21:40 +00:00
d2d6d38369
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13359 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-04-01 21:42:42 +00:00
61e93e53fc
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13355 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-04-01 14:49:10 +00:00
07239290ec
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13347 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-03-31 21:44:24 +00:00
bd37304ade
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13332 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-03-30 23:17:06 +00:00
1cf0407a49
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12615 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-10-07 20:49:34 +00:00
a049550eed
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12275 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-08-07 14:23:19 +00:00
fe1ade5fad
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12231 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-07-30 14:59:20 +00:00
6bb86c2d52
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12188 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-07-22 16:01:12 +00:00
f89510ab88
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12179 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-07-10 22:16:47 +00:00
5e1d34a23d
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11617 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-03-10 15:56:49 +00:00
3d6ac732ad
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11616 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-03-10 15:45:25 +00:00
1f01bb69b9
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11578 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-02-26 16:10:13 +00:00
cde0125c90
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11577 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-02-26 15:13:05 +00:00
9b1cc599f6
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11341 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-01-27 16:59:18 +00:00
0ce16af78b
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11328 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-01-25 22:46:08 +00:00
41c5be7a8e
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11300 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-01-22 18:33:55 +00:00
bad19033d0
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11250 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-01-17 18:43:09 +00:00
21833c99de
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11192 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-01-08 20:38:38 +00:00
7292ac7402
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11154 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-01-07 20:53:12 +00:00
4f40cb9dec
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11149 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-01-07 16:22:29 +00:00
