Diff of /tags/2018/scripts/conf_isomer_ts.sh

Parent Directory | Revision Log | Patch

	revision 311, Sat Mar 16 09:37:55 2019 UTC	revision 312, Sat Mar 16 09:38:16 2019 UTC
#	Line 145	Line 145
145	}' > c_i_ts	}' > c_i_ts
146	###If c_i_ts is empty exit here after creating an empty conf_isomer_ts.out file	###If c_i_ts is empty exit here after creating an empty conf_isomer_ts.out file
147	###	###
148	if [ -s c_i_ts ]; then	file=c_i_ts
149		if [ -f $file ]; then
150		nof=$(awk 'BEGIN{nf=0};NR==1{nf=NF};END{print nf}' $file)
151		else
152		nof=0
153		fi
154		###
155
156		if [ $nof -ge 1 ]; then
157	echo "Detecting conformational isomers"	echo "Detecting conformational isomers"
158	else	else
159	echo -n > $working/conf_isomer_ts.out	echo -n > $working/conf_isomer_ts.out
160	echo No conformational isomers of the ts	echo No conformational isomers of the ts
161	exit 0	exit 0
162	fi	fi
163	##Now split c_i_ts	#Check that conf_isomer.out is not empty
164	echo "Now split c_i_ts"	###
165	cire=$working/conf_isomer.out	cire=$working/conf_isomer.out
166		if [ -f $cire ]; then
167		nof=$(awk 'BEGIN{nf=0};NR==1{nf=NF};END{print nf}' $cire)
168		else
169		nof=0
170		fi
171		###
172		##Now split c_i_ts if $cire exists
173		if [ $nof -ge 1 ]; then
174		echo "Now split c_i_ts"
175		else
176		echo -n > $working/conf_isomer_ts.out
177		echo No conformational isomers of min nor ts
178		exit 0
179		fi
180
181
182	rxnf=${tsdir}/KMC/RXNet	rxnf=${tsdir}/KMC/RXNet
183	rm -f cits	rm -f cits
184	set `awk '{print NR}' c_i_ts`	set `awk '{print NR}' c_i_ts`
#	Line 187	Line 211
211	echo "analyze" >> cits	echo "analyze" >> cits
212	fi	fi
213	done	done
214		#Check that cits exists
215		###
216		file=cits
217		if [ -f $file ]; then
218		nof=$(awk 'BEGIN{nf=0};NR==1{nf=NF};END{print nf}' $file)
219		else
220		nof=0
221		fi
222		###
223		if [ $nof -ge 1 ]; then
224		echo "Printing conformational isomers"
225		else
226		echo -n > $working/conf_isomer_ts.out
227		echo No conformational isomers of the ts
228		exit 0
229		fi
230		#
231	#initialize na	#initialize na
232	na=1	na=1
233	i=0	i=0

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